ethane;15-(2-hydroxyphenyl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one

C45H46N2O4 — CID 136658624

IUPACethane;15-(2-hydroxyphenyl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one
SMILESCC.COc1ccc(Nc2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3cc(-c4ccccc4O)nc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C43H40N2O4.C2H6/c1-42(2,3)25-43(4,5)26-15-19-29(20-16-26)49-37-24-35(44-27-17-21-28(48-6)22-18-27)39-38-33(37)23-34(32-13-9-10-14-36(32)46)45-40(38)30-11-7-8-12-31(30)41(39)47;1-2/h7-24,44,46H,25H2,1-6H3;1-2H3
InChIKeyFAQKNZIHYTYPPP-UHFFFAOYSA-N
MW678.87 g/mol
LogP12.10
Rot. Bonds8

About ethane;15-(2-hydroxyphenyl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one

ethane;15-(2-hydroxyphenyl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one (PubChem CID 136658624) has the molecular formula C45H46N2O4 and a molecular weight of 678.87 g/mol. Its IUPAC name is ethane;15-(2-hydroxyphenyl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one.

Molecular Properties

Compound Nameethane;15-(2-hydroxyphenyl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one
PubChem CID136658624
Molecular FormulaC45H46N2O4
Molecular Weight678.87 g/mol
Exact Mass678.35
IUPAC Nameethane;15-(2-hydroxyphenyl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one
SMILESCC.COc1ccc(Nc2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3cc(-c4ccccc4O)nc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C43H40N2O4.C2H6/c1-42(2,3)25-43(4,5)26-15-19-29(20-16-26)49-37-24-35(44-27-17-21-28(48-6)22-18-27)39-38-33(37)23-34(32-13-9-10-14-36(32)46)45-40(38)30-11-7-8-12-31(30)41(39)47;1-2/h7-24,44,46H,25H2,1-6H3;1-2H3
InChIKeyFAQKNZIHYTYPPP-UHFFFAOYSA-N
XLogP12.10
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.87
LogP ≤ 512.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze ethane;15-(2-hydroxyphenyl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one with MolForge

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Related Compounds

10-anilino-15-(4-tert-butylphenyl)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;ethane
CID 91226367
10-anilino-12-ethoxy-15-(2-hydroxyphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;10-anilino-15-[2-(phenoxymethylamino)phenyl]-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;10-(4-dodecylanilino)-12-[4-(2-methylbutan-2-yl)phenoxy]-15-(2,4,6-trihydroxyphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;ethane;15-(3-hydroxynaphthalen-2-yl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 161065712
6-anilino-2-(2-hydroxy-4-methoxyphenyl)-4-phenoxybenzo[e]perimidin-7-one;ethane
CID 136660174
10-anilino-16-methyl-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
CID 142048527
10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
CID 21039466
N-[4,5-dimethoxy-2-[6-(4-methoxyanilino)-7-oxo-4-phenoxybenzo[e]perimidin-2-yl]phenyl]methanesulfonamide;ethane
CID 91250599
1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
CID 157351834
2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid
CID 21015736
dilithium;2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfonatoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonate
CID 21015735
6-anilino-2-(4-tert-butylphenyl)-4-methoxybenzo[e]perimidin-7-one
CID 163498463
ethane;16-(2-hydroxyphenyl)-6-phenoxy-12-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-14,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
CID 136593691
6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane
CID 136617365

Frequently Asked Questions

What is the IUPAC name of ethane;15-(2-hydroxyphenyl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one?
The IUPAC name of ethane;15-(2-hydroxyphenyl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one (CID 136658624) is ethane;15-(2-hydroxyphenyl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one.
What is the SMILES notation for ethane;15-(2-hydroxyphenyl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one?
The canonical SMILES for ethane;15-(2-hydroxyphenyl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one is CC.COc1ccc(Nc2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3cc(-c4ccccc4O)nc4c3c2C(=O)c2ccccc2-4)cc1.
What is the InChIKey of ethane;15-(2-hydroxyphenyl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one?
The InChIKey is FAQKNZIHYTYPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N2O4.C2H6/c1-42(2,3)25-43(4,5)26-15-19-29(20-16-26)49-37-24-35(44-27-17-21-28(48-6)22-18-27)39-38-33(37)23-34(32-13-9-10-14-36(32)46)45-40(38)30-11-7-8-12-31(30)41(39)47;1-2/h7-24,44,46H,25H2,1-6H3;1-2H3.
What are the key properties of ethane;15-(2-hydroxyphenyl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one?
ethane;15-(2-hydroxyphenyl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one has a molecular weight of 678.87 g/mol, XLogP of 12.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;15-(2-hydroxyphenyl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one is sourced from PubChem (CID 136658624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).