(Z)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclohexylpropanoylamino)prop-2-enoic acid

C24H26ClNO4 — CID 58631734

IUPAC(Z)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclohexylpropanoylamino)prop-2-enoic acid
SMILESO=C(CCC1CCCCC1)N/C(=C\c1ccc(Oc2ccccc2Cl)cc1)C(=O)O
InChIInChI=1S/C24H26ClNO4/c25-20-8-4-5-9-22(20)30-19-13-10-18(11-14-19)16-21(24(28)29)26-23(27)15-12-17-6-2-1-3-7-17/h4-5,8-11,13-14,16-17H,1-3,6-7,12,15H2,(H,26,27)(H,28,29)/b21-16-
InChIKeyVMFWQLOEMQWXHJ-PGMHBOJBSA-N
MW427.93 g/mol
LogP6.03
Rot. Bonds8

About (Z)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclohexylpropanoylamino)prop-2-enoic acid

(Z)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclohexylpropanoylamino)prop-2-enoic acid (PubChem CID 58631734) has the molecular formula C24H26ClNO4 and a molecular weight of 427.93 g/mol. Its IUPAC name is (Z)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclohexylpropanoylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclohexylpropanoylamino)prop-2-enoic acid
PubChem CID58631734
Molecular FormulaC24H26ClNO4
Molecular Weight427.93 g/mol
Exact Mass427.16
IUPAC Name(Z)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclohexylpropanoylamino)prop-2-enoic acid
SMILESO=C(CCC1CCCCC1)N/C(=C\c1ccc(Oc2ccccc2Cl)cc1)C(=O)O
InChIInChI=1S/C24H26ClNO4/c25-20-8-4-5-9-22(20)30-19-13-10-18(11-14-19)16-21(24(28)29)26-23(27)15-12-17-6-2-1-3-7-17/h4-5,8-11,13-14,16-17H,1-3,6-7,12,15H2,(H,26,27)(H,28,29)/b21-16-
InChIKeyVMFWQLOEMQWXHJ-PGMHBOJBSA-N
XLogP6.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclohexylpropanoylamino)prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclohexylpropanoylamino)prop-2-enoic acid (CID 58631734) is (Z)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclohexylpropanoylamino)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclohexylpropanoylamino)prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclohexylpropanoylamino)prop-2-enoic acid is O=C(CCC1CCCCC1)N/C(=C\c1ccc(Oc2ccccc2Cl)cc1)C(=O)O.
What is the InChIKey of (Z)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclohexylpropanoylamino)prop-2-enoic acid?
The InChIKey is VMFWQLOEMQWXHJ-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H26ClNO4/c25-20-8-4-5-9-22(20)30-19-13-10-18(11-14-19)16-21(24(28)29)26-23(27)15-12-17-6-2-1-3-7-17/h4-5,8-11,13-14,16-17H,1-3,6-7,12,15H2,(H,26,27)(H,28,29)/b21-16-.
What are the key properties of (Z)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclohexylpropanoylamino)prop-2-enoic acid?
(Z)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclohexylpropanoylamino)prop-2-enoic acid has a molecular weight of 427.93 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2-chlorophenoxy)phenyl]-2-(3-cyclohexylpropanoylamino)prop-2-enoic acid is sourced from PubChem (CID 58631734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).