(E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide

C32H26Cl2N2O2 — CID 17195945

IUPAC(E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)N(CCN(C(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H26Cl2N2O2/c33-27-17-11-25(12-18-27)15-21-31(37)35(29-7-3-1-4-8-29)23-24-36(30-9-5-2-6-10-30)32(38)22-16-26-13-19-28(34)20-14-26/h1-22H,23-24H2/b21-15+,22-16+
InChIKeyJXQSIHQQRXXTQL-YHARCJFQSA-N
MW541.48 g/mol
LogP7.79
Rot. Bonds9

About (E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide

(E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide (PubChem CID 17195945) has the molecular formula C32H26Cl2N2O2 and a molecular weight of 541.48 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide
PubChem CID17195945
Molecular FormulaC32H26Cl2N2O2
Molecular Weight541.48 g/mol
Exact Mass540.14
IUPAC Name(E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)N(CCN(C(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H26Cl2N2O2/c33-27-17-11-25(12-18-27)15-21-31(37)35(29-7-3-1-4-8-29)23-24-36(30-9-5-2-6-10-30)32(38)22-16-26-13-19-28(34)20-14-26/h1-22H,23-24H2/b21-15+,22-16+
InChIKeyJXQSIHQQRXXTQL-YHARCJFQSA-N
XLogP7.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195946
(E)-3-(4-methylphenyl)-N-phenyl-N-propylprop-2-enamide
CID 126607669
N-ethyl-3-(4-methylphenyl)-N-phenylprop-2-enamide
CID 917661
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4137959
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid
CID 173256953
(E)-N-(6-aminohexyl)-3-phenyl-N-[(E)-3-phenylprop-2-enoyl]prop-2-enamide
CID 141367752
(E)-3-(furan-2-yl)-N-[2-(N-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide
CID 6132853
(Z)-N-[2-(dimethylamino)ethyl]-N-phenyl-3-thiophen-3-ylprop-2-enamide
CID 97435428
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-ethyl-N-phenylprop-2-enamide
CID 16558543
S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate
CID 10039042

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide (CID 17195945) is (E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)N(CCN(C(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide?
The InChIKey is JXQSIHQQRXXTQL-YHARCJFQSA-N. The full InChI is InChI=1S/C32H26Cl2N2O2/c33-27-17-11-25(12-18-27)15-21-31(37)35(29-7-3-1-4-8-29)23-24-36(30-9-5-2-6-10-30)32(38)22-16-26-13-19-28(34)20-14-26/h1-22H,23-24H2/b21-15+,22-16+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide has a molecular weight of 541.48 g/mol, XLogP of 7.79, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide is sourced from PubChem (CID 17195945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).