(E)-3-(3-chlorophenyl)-N-[4-[4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide

C32H26Cl2N2O4 — CID 6167581

IUPAC(E)-3-(3-chlorophenyl)-N-[4-[4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(-c2ccc(NC(=O)/C=C/c3cccc(Cl)c3)c(OC)c2)ccc1NC(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C32H26Cl2N2O4/c1-39-29-19-23(11-13-27(29)35-31(37)15-9-21-5-3-7-25(33)17-21)24-12-14-28(30(20-24)40-2)36-32(38)16-10-22-6-4-8-26(34)18-22/h3-20H,1-2H3,(H,35,37)(H,36,38)/b15-9+,16-10+
InChIKeyUPMDRIQOPDCJBB-KAVGSWPWSA-N
MW573.48 g/mol
LogP7.98
Rot. Bonds9

About (E)-3-(3-chlorophenyl)-N-[4-[4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide

(E)-3-(3-chlorophenyl)-N-[4-[4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide (PubChem CID 6167581) has the molecular formula C32H26Cl2N2O4 and a molecular weight of 573.48 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-N-[4-[4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-N-[4-[4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
PubChem CID6167581
Molecular FormulaC32H26Cl2N2O4
Molecular Weight573.48 g/mol
Exact Mass572.13
IUPAC Name(E)-3-(3-chlorophenyl)-N-[4-[4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(-c2ccc(NC(=O)/C=C/c3cccc(Cl)c3)c(OC)c2)ccc1NC(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C32H26Cl2N2O4/c1-39-29-19-23(11-13-27(29)35-31(37)15-9-21-5-3-7-25(33)17-21)24-12-14-28(30(20-24)40-2)36-32(38)16-10-22-6-4-8-26(34)18-22/h3-20H,1-2H3,(H,35,37)(H,36,38)/b15-9+,16-10+
InChIKeyUPMDRIQOPDCJBB-KAVGSWPWSA-N
XLogP7.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.48
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 887196
N-[2-methoxy-4-[3-methoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 4200270
(E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6108914
(E)-N-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 8763498
N-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)prop-2-enamide
CID 4181979
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6112591
(E)-N-(2-amino-4-chlorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 28867858
3-(3-chlorophenyl)-N-[(2,4,6-trimethoxyphenyl)methyl]prop-2-enamide
CID 76884702
(E)-3-(3-chlorophenyl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 2521630
(E)-3-(3-aminophenyl)-N-(4-fluoro-2-methoxyphenyl)prop-2-enamide
CID 115343780
(Z)-N-(2,4-dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2268412
(E)-3-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 17393859

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-N-[4-[4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chlorophenyl)-N-[4-[4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide (CID 6167581) is (E)-3-(3-chlorophenyl)-N-[4-[4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-N-[4-[4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chlorophenyl)-N-[4-[4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide is COc1cc(-c2ccc(NC(=O)/C=C/c3cccc(Cl)c3)c(OC)c2)ccc1NC(=O)/C=C/c1cccc(Cl)c1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-N-[4-[4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide?
The InChIKey is UPMDRIQOPDCJBB-KAVGSWPWSA-N. The full InChI is InChI=1S/C32H26Cl2N2O4/c1-39-29-19-23(11-13-27(29)35-31(37)15-9-21-5-3-7-25(33)17-21)24-12-14-28(30(20-24)40-2)36-32(38)16-10-22-6-4-8-26(34)18-22/h3-20H,1-2H3,(H,35,37)(H,36,38)/b15-9+,16-10+.
What are the key properties of (E)-3-(3-chlorophenyl)-N-[4-[4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide?
(E)-3-(3-chlorophenyl)-N-[4-[4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide has a molecular weight of 573.48 g/mol, XLogP of 7.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-N-[4-[4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 6167581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).