2-[4-[[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-8-yl]methyl]phenyl]benzoic acid

C37H36FNO3 — CID 123923468

IUPAC2-[4-[[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-8-yl]methyl]phenyl]benzoic acid
SMILESCC1=C(C)c2cc(C(=O)NC(C)c3ccc(F)cc3)ccc2C(C)C(Cc2ccc(-c3ccccc3C(=O)O)cc2)C1
InChIInChI=1S/C37H36FNO3/c1-22-19-30(20-26-9-11-28(12-10-26)33-7-5-6-8-34(33)37(41)42)24(3)32-18-15-29(21-35(32)23(22)2)36(40)39-25(4)27-13-16-31(38)17-14-27/h5-18,21,24-25,30H,19-20H2,1-4H3,(H,39,40)(H,41,42)
InChIKeyRIBKMMIFXDMYIP-UHFFFAOYSA-N
MW561.70 g/mol
LogP8.84
Rot. Bonds7

About 2-[4-[[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-8-yl]methyl]phenyl]benzoic acid

2-[4-[[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-8-yl]methyl]phenyl]benzoic acid (PubChem CID 123923468) has the molecular formula C37H36FNO3 and a molecular weight of 561.70 g/mol. Its IUPAC name is 2-[4-[[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-8-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-8-yl]methyl]phenyl]benzoic acid
PubChem CID123923468
Molecular FormulaC37H36FNO3
Molecular Weight561.70 g/mol
Exact Mass561.27
IUPAC Name2-[4-[[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-8-yl]methyl]phenyl]benzoic acid
SMILESCC1=C(C)c2cc(C(=O)NC(C)c3ccc(F)cc3)ccc2C(C)C(Cc2ccc(-c3ccccc3C(=O)O)cc2)C1
InChIInChI=1S/C37H36FNO3/c1-22-19-30(20-26-9-11-28(12-10-26)33-7-5-6-8-34(33)37(41)42)24(3)32-18-15-29(21-35(32)23(22)2)36(40)39-25(4)27-13-16-31(38)17-14-27/h5-18,21,24-25,30H,19-20H2,1-4H3,(H,39,40)(H,41,42)
InChIKeyRIBKMMIFXDMYIP-UHFFFAOYSA-N
XLogP8.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-8-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-8-yl]methyl]phenyl]benzoic acid (CID 123923468) is 2-[4-[[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-8-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-8-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-8-yl]methyl]phenyl]benzoic acid is CC1=C(C)c2cc(C(=O)NC(C)c3ccc(F)cc3)ccc2C(C)C(Cc2ccc(-c3ccccc3C(=O)O)cc2)C1.
What is the InChIKey of 2-[4-[[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-8-yl]methyl]phenyl]benzoic acid?
The InChIKey is RIBKMMIFXDMYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FNO3/c1-22-19-30(20-26-9-11-28(12-10-26)33-7-5-6-8-34(33)37(41)42)24(3)32-18-15-29(21-35(32)23(22)2)36(40)39-25(4)27-13-16-31(38)17-14-27/h5-18,21,24-25,30H,19-20H2,1-4H3,(H,39,40)(H,41,42).
What are the key properties of 2-[4-[[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-8-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-8-yl]methyl]phenyl]benzoic acid has a molecular weight of 561.70 g/mol, XLogP of 8.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-8-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 123923468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).