3-amino-4-hydroxybenzoic acid;15-ethoxycarbonyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-4-carboxylic acid;ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate;methane

C43H43F6N3O12 — CID 158104304

IUPAC3-amino-4-hydroxybenzoic acid;15-ethoxycarbonyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-4-carboxylic acid;ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate;methane
SMILESC.C.C.CCOC(=O)/C(=C\N(C)C)C(=O)c1cc(F)c(F)c(F)c1F.CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1ccc(C(=O)O)cc1-2.Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C19H11F2NO6.C14H13F4NO3.C7H7NO3.3CH4/c1-2-27-19(26)10-7-22-12-5-8(18(24)25)3-4-13(12)28-17-14(21)11(20)6-9(15(17)22)16(10)23;1-4-22-14(21)8(6-19(2)3)13(20)7-5-9(15)11(17)12(18)10(7)16;8-5-3-4(7(10)11)1-2-6(5)9;;;/h3-7H,2H2,1H3,(H,24,25);5-6H,4H2,1-3H3;1-3,9H,8H2,(H,10,11);3*1H4/b;8-6-;;;;
InChIKeyFPQLCNVAKSDMFG-ZXEODNCMSA-N
MW907.81 g/mol
LogP8.26
Rot. Bonds9

About 3-amino-4-hydroxybenzoic acid;15-ethoxycarbonyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-4-carboxylic acid;ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate;methane

3-amino-4-hydroxybenzoic acid;15-ethoxycarbonyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-4-carboxylic acid;ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate;methane (PubChem CID 158104304) has the molecular formula C43H43F6N3O12 and a molecular weight of 907.81 g/mol. Its IUPAC name is 3-amino-4-hydroxybenzoic acid;15-ethoxycarbonyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-4-carboxylic acid;ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate;methane.

Molecular Properties

Compound Name3-amino-4-hydroxybenzoic acid;15-ethoxycarbonyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-4-carboxylic acid;ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate;methane
PubChem CID158104304
Molecular FormulaC43H43F6N3O12
Molecular Weight907.81 g/mol
Exact Mass907.28
IUPAC Name3-amino-4-hydroxybenzoic acid;15-ethoxycarbonyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-4-carboxylic acid;ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate;methane
SMILESC.C.C.CCOC(=O)/C(=C\N(C)C)C(=O)c1cc(F)c(F)c(F)c1F.CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1ccc(C(=O)O)cc1-2.Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C19H11F2NO6.C14H13F4NO3.C7H7NO3.3CH4/c1-2-27-19(26)10-7-22-12-5-8(18(24)25)3-4-13(12)28-17-14(21)11(20)6-9(15(17)22)16(10)23;1-4-22-14(21)8(6-19(2)3)13(20)7-5-9(15)11(17)12(18)10(7)16;8-5-3-4(7(10)11)1-2-6(5)9;;;/h3-7H,2H2,1H3,(H,24,25);5-6H,4H2,1-3H3;1-3,9H,8H2,(H,10,11);3*1H4/b;8-6-;;;;
InChIKeyFPQLCNVAKSDMFG-ZXEODNCMSA-N
XLogP8.26
TPSA224.99 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.81
LogP ≤ 58.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-amino-4-hydroxybenzoic acid;15-ethoxycarbonyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-4-carboxylic acid;ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate;methane with MolForge

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Related Compounds

ethyl 5-acetyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
CID 134346950
ethyl 4-amino-5-(ethenylcarbamoyl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
CID 89231663
ethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
CID 11661700
14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid;ethyl 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylate
CID 159165421
4-chloro-10,11-difluoro-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide;ethyl 4-chloro-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
CID 162178057
ethyl 4-cyano-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate;ethyl 4-cyano-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
CID 160802080
ethyl 14,15,16-trifluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate;14,15,16-trifluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylic acid
CID 159129126
ethyl 5-benzoyl-10,11-difluoro-14-oxo-1,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
CID 58744864
10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;ethyl 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylate
CID 158317928
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
CID 54558010
ethyl 6,7,8-trifluoro-1-[hydroxymethyl(methyl)amino]-4-oxoquinoline-3-carboxylate
CID 11067470

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxybenzoic acid;15-ethoxycarbonyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-4-carboxylic acid;ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate;methane?
The IUPAC name of 3-amino-4-hydroxybenzoic acid;15-ethoxycarbonyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-4-carboxylic acid;ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate;methane (CID 158104304) is 3-amino-4-hydroxybenzoic acid;15-ethoxycarbonyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-4-carboxylic acid;ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate;methane.
What is the SMILES notation for 3-amino-4-hydroxybenzoic acid;15-ethoxycarbonyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-4-carboxylic acid;ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate;methane?
The canonical SMILES for 3-amino-4-hydroxybenzoic acid;15-ethoxycarbonyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-4-carboxylic acid;ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate;methane is C.C.C.CCOC(=O)/C(=C\N(C)C)C(=O)c1cc(F)c(F)c(F)c1F.CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1ccc(C(=O)O)cc1-2.Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-amino-4-hydroxybenzoic acid;15-ethoxycarbonyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-4-carboxylic acid;ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate;methane?
The InChIKey is FPQLCNVAKSDMFG-ZXEODNCMSA-N. The full InChI is InChI=1S/C19H11F2NO6.C14H13F4NO3.C7H7NO3.3CH4/c1-2-27-19(26)10-7-22-12-5-8(18(24)25)3-4-13(12)28-17-14(21)11(20)6-9(15(17)22)16(10)23;1-4-22-14(21)8(6-19(2)3)13(20)7-5-9(15)11(17)12(18)10(7)16;8-5-3-4(7(10)11)1-2-6(5)9;;;/h3-7H,2H2,1H3,(H,24,25);5-6H,4H2,1-3H3;1-3,9H,8H2,(H,10,11);3*1H4/b;8-6-;;;;.
What are the key properties of 3-amino-4-hydroxybenzoic acid;15-ethoxycarbonyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-4-carboxylic acid;ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate;methane?
3-amino-4-hydroxybenzoic acid;15-ethoxycarbonyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-4-carboxylic acid;ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate;methane has a molecular weight of 907.81 g/mol, XLogP of 8.26, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxybenzoic acid;15-ethoxycarbonyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-4-carboxylic acid;ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate;methane is sourced from PubChem (CID 158104304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).