3,3-bis(4-methoxyphenyl)-N-(4-methylphenyl)benzo[f]chromene-5-carboxamide

C35H29NO4 — CID 3124843

IUPAC3,3-bis(4-methoxyphenyl)-N-(4-methylphenyl)benzo[f]chromene-5-carboxamide
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(c(C(=O)Nc4ccc(C)cc4)cc4ccccc34)O2)cc1
InChIInChI=1S/C35H29NO4/c1-23-8-14-27(15-9-23)36-34(37)32-22-24-6-4-5-7-30(24)31-20-21-35(40-33(31)32,25-10-16-28(38-2)17-11-25)26-12-18-29(39-3)19-13-26/h4-22H,1-3H3,(H,36,37)
InChIKeyYXTDBXDTYKIZIA-UHFFFAOYSA-N
MW527.62 g/mol
LogP7.77
Rot. Bonds6

About 3,3-bis(4-methoxyphenyl)-N-(4-methylphenyl)benzo[f]chromene-5-carboxamide

3,3-bis(4-methoxyphenyl)-N-(4-methylphenyl)benzo[f]chromene-5-carboxamide (PubChem CID 3124843) has the molecular formula C35H29NO4 and a molecular weight of 527.62 g/mol. Its IUPAC name is 3,3-bis(4-methoxyphenyl)-N-(4-methylphenyl)benzo[f]chromene-5-carboxamide.

Molecular Properties

Compound Name3,3-bis(4-methoxyphenyl)-N-(4-methylphenyl)benzo[f]chromene-5-carboxamide
PubChem CID3124843
Molecular FormulaC35H29NO4
Molecular Weight527.62 g/mol
Exact Mass527.21
IUPAC Name3,3-bis(4-methoxyphenyl)-N-(4-methylphenyl)benzo[f]chromene-5-carboxamide
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(c(C(=O)Nc4ccc(C)cc4)cc4ccccc34)O2)cc1
InChIInChI=1S/C35H29NO4/c1-23-8-14-27(15-9-23)36-34(37)32-22-24-6-4-5-7-30(24)31-20-21-35(40-33(31)32,25-10-16-28(38-2)17-11-25)26-12-18-29(39-3)19-13-26/h4-22H,1-3H3,(H,36,37)
InChIKeyYXTDBXDTYKIZIA-UHFFFAOYSA-N
XLogP7.77
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene
CID 4316919
methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate
CID 66995549
N-(4-methoxyphenyl)anthracene-9-carboxamide
CID 86045651
tert-butyl N-(3,3-diphenylbenzo[f]chromen-5-yl)carbamate
CID 132609095
N-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-11-yl]benzamide
CID 158610740
1-[9-(methylamino)-2,2-bis[4-(methylamino)phenyl]benzo[h]chromen-5-yl]ethanone
CID 163741356
methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate
CID 18316928
N-(4-methoxyphenyl)-1-oxoisothiochromene-3-carboxamide
CID 17015253
(3,3-diphenylbenzo[f]chromen-5-yl) trifluoromethanesulfonate
CID 10983702
5,5-bis(4-methoxyphenyl)-6,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-one
CID 15451135
methyl 4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]benzoate
CID 168851900
methyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate
CID 102424347

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-methoxyphenyl)-N-(4-methylphenyl)benzo[f]chromene-5-carboxamide?
The IUPAC name of 3,3-bis(4-methoxyphenyl)-N-(4-methylphenyl)benzo[f]chromene-5-carboxamide (CID 3124843) is 3,3-bis(4-methoxyphenyl)-N-(4-methylphenyl)benzo[f]chromene-5-carboxamide.
What is the SMILES notation for 3,3-bis(4-methoxyphenyl)-N-(4-methylphenyl)benzo[f]chromene-5-carboxamide?
The canonical SMILES for 3,3-bis(4-methoxyphenyl)-N-(4-methylphenyl)benzo[f]chromene-5-carboxamide is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(c(C(=O)Nc4ccc(C)cc4)cc4ccccc34)O2)cc1.
What is the InChIKey of 3,3-bis(4-methoxyphenyl)-N-(4-methylphenyl)benzo[f]chromene-5-carboxamide?
The InChIKey is YXTDBXDTYKIZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NO4/c1-23-8-14-27(15-9-23)36-34(37)32-22-24-6-4-5-7-30(24)31-20-21-35(40-33(31)32,25-10-16-28(38-2)17-11-25)26-12-18-29(39-3)19-13-26/h4-22H,1-3H3,(H,36,37).
What are the key properties of 3,3-bis(4-methoxyphenyl)-N-(4-methylphenyl)benzo[f]chromene-5-carboxamide?
3,3-bis(4-methoxyphenyl)-N-(4-methylphenyl)benzo[f]chromene-5-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 7.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-methoxyphenyl)-N-(4-methylphenyl)benzo[f]chromene-5-carboxamide is sourced from PubChem (CID 3124843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).