2-[4-chloro-2-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid

C35H41ClO3 — CID 67065009

IUPAC2-[4-chloro-2-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid
SMILESCCC(CC)(c1ccc(C=CC2(O)CCCCC2)c(C)c1)c1ccc(-c2cc(Cl)ccc2CC(=O)O)c(C)c1
InChIInChI=1S/C35H41ClO3/c1-5-35(6-2,28-12-10-26(24(3)20-28)16-19-34(39)17-8-7-9-18-34)29-13-15-31(25(4)21-29)32-23-30(36)14-11-27(32)22-33(37)38/h10-16,19-21,23,39H,5-9,17-18,22H2,1-4H3,(H,37,38)
InChIKeyUAUMLZFKXLOXBM-UHFFFAOYSA-N
MW545.16 g/mol
LogP9.07
Rot. Bonds9

About 2-[4-chloro-2-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid

2-[4-chloro-2-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid (PubChem CID 67065009) has the molecular formula C35H41ClO3 and a molecular weight of 545.16 g/mol. Its IUPAC name is 2-[4-chloro-2-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid
PubChem CID67065009
Molecular FormulaC35H41ClO3
Molecular Weight545.16 g/mol
Exact Mass544.27
IUPAC Name2-[4-chloro-2-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid
SMILESCCC(CC)(c1ccc(C=CC2(O)CCCCC2)c(C)c1)c1ccc(-c2cc(Cl)ccc2CC(=O)O)c(C)c1
InChIInChI=1S/C35H41ClO3/c1-5-35(6-2,28-12-10-26(24(3)20-28)16-19-34(39)17-8-7-9-18-34)29-13-15-31(25(4)21-29)32-23-30(36)14-11-27(32)22-33(37)38/h10-16,19-21,23,39H,5-9,17-18,22H2,1-4H3,(H,37,38)
InChIKeyUAUMLZFKXLOXBM-UHFFFAOYSA-N
XLogP9.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.16
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-chloro-2-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid (CID 67065009) is 2-[4-chloro-2-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid is CCC(CC)(c1ccc(C=CC2(O)CCCCC2)c(C)c1)c1ccc(-c2cc(Cl)ccc2CC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-chloro-2-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid?
The InChIKey is UAUMLZFKXLOXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClO3/c1-5-35(6-2,28-12-10-26(24(3)20-28)16-19-34(39)17-8-7-9-18-34)29-13-15-31(25(4)21-29)32-23-30(36)14-11-27(32)22-33(37)38/h10-16,19-21,23,39H,5-9,17-18,22H2,1-4H3,(H,37,38).
What are the key properties of 2-[4-chloro-2-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid?
2-[4-chloro-2-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid has a molecular weight of 545.16 g/mol, XLogP of 9.07, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid is sourced from PubChem (CID 67065009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).