4-(4-chlorophenyl)-3-[[4-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-3-fluorophenoxy]methyl]benzamide

C32H31ClFNO2 — CID 141102828

IUPAC4-(4-chlorophenyl)-3-[[4-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-3-fluorophenoxy]methyl]benzamide
SMILESNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(C3C=CC=CC3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C32H31ClFNO2/c33-25-13-10-22(11-14-25)27-16-12-23(32(35)36)18-24(27)20-37-26-15-17-30(31(34)19-26)29-9-5-4-8-28(29)21-6-2-1-3-7-21/h4-5,8-19,21,28-29H,1-3,6-7,20H2,(H2,35,36)
InChIKeyBCAGCRJKQRILCH-UHFFFAOYSA-N
MW516.06 g/mol
LogP8.23
Rot. Bonds7

About 4-(4-chlorophenyl)-3-[[4-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-3-fluorophenoxy]methyl]benzamide

4-(4-chlorophenyl)-3-[[4-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-3-fluorophenoxy]methyl]benzamide (PubChem CID 141102828) has the molecular formula C32H31ClFNO2 and a molecular weight of 516.06 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[[4-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-3-fluorophenoxy]methyl]benzamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[[4-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-3-fluorophenoxy]methyl]benzamide
PubChem CID141102828
Molecular FormulaC32H31ClFNO2
Molecular Weight516.06 g/mol
Exact Mass515.20
IUPAC Name4-(4-chlorophenyl)-3-[[4-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-3-fluorophenoxy]methyl]benzamide
SMILESNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(C3C=CC=CC3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C32H31ClFNO2/c33-25-13-10-22(11-14-25)27-16-12-23(32(35)36)18-24(27)20-37-26-15-17-30(31(34)19-26)29-9-5-4-8-28(29)21-6-2-1-3-7-21/h4-5,8-19,21,28-29H,1-3,6-7,20H2,(H2,35,36)
InChIKeyBCAGCRJKQRILCH-UHFFFAOYSA-N
XLogP8.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.06
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[[4-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-3-fluorophenoxy]methyl]benzamide?
The IUPAC name of 4-(4-chlorophenyl)-3-[[4-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-3-fluorophenoxy]methyl]benzamide (CID 141102828) is 4-(4-chlorophenyl)-3-[[4-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-3-fluorophenoxy]methyl]benzamide.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[[4-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-3-fluorophenoxy]methyl]benzamide?
The canonical SMILES for 4-(4-chlorophenyl)-3-[[4-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-3-fluorophenoxy]methyl]benzamide is NC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(C3C=CC=CC3C3CCCCC3)c(F)c2)c1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[[4-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-3-fluorophenoxy]methyl]benzamide?
The InChIKey is BCAGCRJKQRILCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFNO2/c33-25-13-10-22(11-14-25)27-16-12-23(32(35)36)18-24(27)20-37-26-15-17-30(31(34)19-26)29-9-5-4-8-28(29)21-6-2-1-3-7-21/h4-5,8-19,21,28-29H,1-3,6-7,20H2,(H2,35,36).
What are the key properties of 4-(4-chlorophenyl)-3-[[4-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-3-fluorophenoxy]methyl]benzamide?
4-(4-chlorophenyl)-3-[[4-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-3-fluorophenoxy]methyl]benzamide has a molecular weight of 516.06 g/mol, XLogP of 8.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[[4-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-3-fluorophenoxy]methyl]benzamide is sourced from PubChem (CID 141102828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).