2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylic acid

C33H22F2O4 — CID 156852926

IUPAC2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylic acid
SMILESCOc1ccc2c(-c3ccccc3)c(C(=O)O)c3c(c2c1)OC(c1ccc(F)cc1)(c1ccc(F)cc1)C=C3
InChIInChI=1S/C33H22F2O4/c1-38-25-15-16-26-28(19-25)31-27(30(32(36)37)29(26)20-5-3-2-4-6-20)17-18-33(39-31,21-7-11-23(34)12-8-21)22-9-13-24(35)14-10-22/h2-19H,1H3,(H,36,37)
InChIKeyIAFKXBCNYAXPRF-UHFFFAOYSA-N
MW520.53 g/mol
LogP7.84
Rot. Bonds5

About 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylic acid

2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylic acid (PubChem CID 156852926) has the molecular formula C33H22F2O4 and a molecular weight of 520.53 g/mol. Its IUPAC name is 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylic acid.

Molecular Properties

Compound Name2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylic acid
PubChem CID156852926
Molecular FormulaC33H22F2O4
Molecular Weight520.53 g/mol
Exact Mass520.15
IUPAC Name2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylic acid
SMILESCOc1ccc2c(-c3ccccc3)c(C(=O)O)c3c(c2c1)OC(c1ccc(F)cc1)(c1ccc(F)cc1)C=C3
InChIInChI=1S/C33H22F2O4/c1-38-25-15-16-26-28(19-25)31-27(30(32(36)37)29(26)20-5-3-2-4-6-20)17-18-33(39-31,21-7-11-23(34)12-8-21)22-9-13-24(35)14-10-22/h2-19H,1H3,(H,36,37)
InChIKeyIAFKXBCNYAXPRF-UHFFFAOYSA-N
XLogP7.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(4-phenylphenyl)phenyl]-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-nonaene
CID 168851603
18-fluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 168851647
methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
CID 67813915
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
18-fluoro-5-(4-methoxyphenyl)-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclopentane]
CID 177090972
methyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate
CID 102424347
methyl 2-(2-fluorophenyl)-9-methoxy-6-methyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
CID 22895158
methyl 9-methoxy-6-methyl-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate
CID 87780748
8-methoxy-3,3-bis(4-phenylphenyl)benzo[f]chromene
CID 15333406
methyl 7-methoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
CID 70189268
methyl 2-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-10,11-dihydro-[1]benzofuro[5,4-h]chromene-5-carboxylate
CID 118242212
methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate
CID 18316928

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylic acid?
The IUPAC name of 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylic acid (CID 156852926) is 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylic acid.
What is the SMILES notation for 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylic acid?
The canonical SMILES for 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylic acid is COc1ccc2c(-c3ccccc3)c(C(=O)O)c3c(c2c1)OC(c1ccc(F)cc1)(c1ccc(F)cc1)C=C3.
What is the InChIKey of 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylic acid?
The InChIKey is IAFKXBCNYAXPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F2O4/c1-38-25-15-16-26-28(19-25)31-27(30(32(36)37)29(26)20-5-3-2-4-6-20)17-18-33(39-31,21-7-11-23(34)12-8-21)22-9-13-24(35)14-10-22/h2-19H,1H3,(H,36,37).
What are the key properties of 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylic acid?
2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylic acid has a molecular weight of 520.53 g/mol, XLogP of 7.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylic acid is sourced from PubChem (CID 156852926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).