2-(4-amino-2-hydroxybenzoyl)benzoic acid;10'-amino-1'-methoxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methane;8-methoxynaphthalen-1-ol;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate

C77H61N3O14 — CID 162072028

IUPAC2-(4-amino-2-hydroxybenzoyl)benzoic acid;10'-amino-1'-methoxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methane;8-methoxynaphthalen-1-ol;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate
SMILESC.COc1cccc2ccc3c(c12)Oc1cc(N)ccc1C31OC(=O)c2ccccc21.COc1cccc2cccc(O)c12.Nc1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1.[H]/N=c1\ccc2c(-c3ccccc3C(=O)OC)c3ccc4cccc(OC)c4c3oc-2c1
InChIInChI=1S/C26H19NO4.C25H17NO4.C14H11NO4.C11H10O2.CH4/c1-29-21-9-5-6-15-10-12-20-24(17-7-3-4-8-18(17)26(28)30-2)19-13-11-16(27)14-22(19)31-25(20)23(15)21;1-28-20-8-4-5-14-9-11-19-23(22(14)20)29-21-13-15(26)10-12-18(21)25(19)17-7-3-2-6-16(17)24(27)30-25;15-8-5-6-11(12(16)7-8)13(17)9-3-1-2-4-10(9)14(18)19;1-13-10-7-3-5-8-4-2-6-9(12)11(8)10;/h3-14,27H,1-2H3;2-13H,26H2,1H3;1-7,16H,15H2,(H,18,19);2-7,12H,1H3;1H4/b27-16+;;;;
InChIKeyZBFHVDRAIHPGIK-CNDAWCQLSA-N
MW1252.34 g/mol
LogP15.72
Rot. Bonds8

About 2-(4-amino-2-hydroxybenzoyl)benzoic acid;10'-amino-1'-methoxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methane;8-methoxynaphthalen-1-ol;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate

2-(4-amino-2-hydroxybenzoyl)benzoic acid;10'-amino-1'-methoxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methane;8-methoxynaphthalen-1-ol;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate (PubChem CID 162072028) has the molecular formula C77H61N3O14 and a molecular weight of 1252.34 g/mol. Its IUPAC name is 2-(4-amino-2-hydroxybenzoyl)benzoic acid;10'-amino-1'-methoxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methane;8-methoxynaphthalen-1-ol;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate.

Molecular Properties

Compound Name2-(4-amino-2-hydroxybenzoyl)benzoic acid;10'-amino-1'-methoxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methane;8-methoxynaphthalen-1-ol;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate
PubChem CID162072028
Molecular FormulaC77H61N3O14
Molecular Weight1252.34 g/mol
Exact Mass1251.42
IUPAC Name2-(4-amino-2-hydroxybenzoyl)benzoic acid;10'-amino-1'-methoxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methane;8-methoxynaphthalen-1-ol;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate
SMILESC.COc1cccc2ccc3c(c12)Oc1cc(N)ccc1C31OC(=O)c2ccccc21.COc1cccc2cccc(O)c12.Nc1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1.[H]/N=c1\ccc2c(-c3ccccc3C(=O)OC)c3ccc4cccc(OC)c4c3oc-2c1
InChIInChI=1S/C26H19NO4.C25H17NO4.C14H11NO4.C11H10O2.CH4/c1-29-21-9-5-6-15-10-12-20-24(17-7-3-4-8-18(17)26(28)30-2)19-13-11-16(27)14-22(19)31-25(20)23(15)21;1-28-20-8-4-5-14-9-11-19-23(22(14)20)29-21-13-15(26)10-12-18(21)25(19)17-7-3-2-6-16(17)24(27)30-25;15-8-5-6-11(12(16)7-8)13(17)9-3-1-2-4-10(9)14(18)19;1-13-10-7-3-5-8-4-2-6-9(12)11(8)10;/h3-14,27H,1-2H3;2-13H,26H2,1H3;1-7,16H,15H2,(H,18,19);2-7,12H,1H3;1H4/b27-16+;;;;
InChIKeyZBFHVDRAIHPGIK-CNDAWCQLSA-N
XLogP15.72
TPSA273.38 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001252.34
LogP ≤ 515.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(4-amino-2-hydroxybenzoyl)benzoic acid;10'-amino-1'-methoxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methane;8-methoxynaphthalen-1-ol;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate with MolForge

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Related Compounds

methyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate
CID 157252474
[10-amino-7-(2-methoxycarbonylphenyl)benzo[c]xanthen-1-ylidene]azanium;1',10'-diaminospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;1'-(dimethylamino)-10'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methyl 2-[1-(dimethylamino)-10-oxobenzo[c]xanthen-7-yl]benzoate;methyl 2-(10-hydroxy-1-iminobenzo[c]xanthen-7-yl)benzoate
CID 158061697
methyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate
CID 71487554
bis(carbon dioxide);2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;7-chloronaphthalene-1,6-diol;2-(2,4-dihydroxybenzoyl)benzoic acid
CID 160688745
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87668119
octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
CID 11576575
2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-hydroxyphenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid
CID 173479720
2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid
CID 130353463
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane
CID 159203570
2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid
CID 173479267
3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid
CID 14647123
acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate
CID 169432650

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-hydroxybenzoyl)benzoic acid;10'-amino-1'-methoxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methane;8-methoxynaphthalen-1-ol;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate?
The IUPAC name of 2-(4-amino-2-hydroxybenzoyl)benzoic acid;10'-amino-1'-methoxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methane;8-methoxynaphthalen-1-ol;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate (CID 162072028) is 2-(4-amino-2-hydroxybenzoyl)benzoic acid;10'-amino-1'-methoxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methane;8-methoxynaphthalen-1-ol;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate.
What is the SMILES notation for 2-(4-amino-2-hydroxybenzoyl)benzoic acid;10'-amino-1'-methoxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methane;8-methoxynaphthalen-1-ol;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate?
The canonical SMILES for 2-(4-amino-2-hydroxybenzoyl)benzoic acid;10'-amino-1'-methoxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methane;8-methoxynaphthalen-1-ol;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate is C.COc1cccc2ccc3c(c12)Oc1cc(N)ccc1C31OC(=O)c2ccccc21.COc1cccc2cccc(O)c12.Nc1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1.[H]/N=c1\ccc2c(-c3ccccc3C(=O)OC)c3ccc4cccc(OC)c4c3oc-2c1.
What is the InChIKey of 2-(4-amino-2-hydroxybenzoyl)benzoic acid;10'-amino-1'-methoxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methane;8-methoxynaphthalen-1-ol;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate?
The InChIKey is ZBFHVDRAIHPGIK-CNDAWCQLSA-N. The full InChI is InChI=1S/C26H19NO4.C25H17NO4.C14H11NO4.C11H10O2.CH4/c1-29-21-9-5-6-15-10-12-20-24(17-7-3-4-8-18(17)26(28)30-2)19-13-11-16(27)14-22(19)31-25(20)23(15)21;1-28-20-8-4-5-14-9-11-19-23(22(14)20)29-21-13-15(26)10-12-18(21)25(19)17-7-3-2-6-16(17)24(27)30-25;15-8-5-6-11(12(16)7-8)13(17)9-3-1-2-4-10(9)14(18)19;1-13-10-7-3-5-8-4-2-6-9(12)11(8)10;/h3-14,27H,1-2H3;2-13H,26H2,1H3;1-7,16H,15H2,(H,18,19);2-7,12H,1H3;1H4/b27-16+;;;;.
What are the key properties of 2-(4-amino-2-hydroxybenzoyl)benzoic acid;10'-amino-1'-methoxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methane;8-methoxynaphthalen-1-ol;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate?
2-(4-amino-2-hydroxybenzoyl)benzoic acid;10'-amino-1'-methoxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methane;8-methoxynaphthalen-1-ol;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate has a molecular weight of 1252.34 g/mol, XLogP of 15.72, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-hydroxybenzoyl)benzoic acid;10'-amino-1'-methoxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methane;8-methoxynaphthalen-1-ol;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate is sourced from PubChem (CID 162072028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).