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

C30H22Cl2N2O3 — CID 6242476

IUPAC(E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1ccc(Oc2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C30H22Cl2N2O3/c31-27-7-3-1-5-21(27)9-19-29(35)33-23-11-15-25(16-12-23)37-26-17-13-24(14-18-26)34-30(36)20-10-22-6-2-4-8-28(22)32/h1-20H,(H,33,35)(H,34,36)/b19-9+,20-10+
InChIKeyDTNDNFKTLXRGEG-LQGKIZFRSA-N
MW529.42 g/mol
LogP8.09
Rot. Bonds8

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

(E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide (PubChem CID 6242476) has the molecular formula C30H22Cl2N2O3 and a molecular weight of 529.42 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide
PubChem CID6242476
Molecular FormulaC30H22Cl2N2O3
Molecular Weight529.42 g/mol
Exact Mass528.10
IUPAC Name(E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1ccc(Oc2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C30H22Cl2N2O3/c31-27-7-3-1-5-21(27)9-19-29(35)33-23-11-15-25(16-12-23)37-26-17-13-24(14-18-26)34-30(36)20-10-22-6-2-4-8-28(22)32/h1-20H,(H,33,35)(H,34,36)/b19-9+,20-10+
InChIKeyDTNDNFKTLXRGEG-LQGKIZFRSA-N
XLogP8.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 58.09
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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Related Compounds

3-(2-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692551
(E)-3-(2-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692552
3-(2,6-dichlorophenyl)-N-[4-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide
CID 3575829
(E)-3-(2-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 966048
3-(2-chlorophenyl)-N-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4949705
(E)-3-(2-fluorophenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 7914871
3-(2-chlorophenyl)-N-(3,5-dichlorophenyl)prop-2-enamide
CID 966103
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 8698699
propan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate
CID 5098902
3-(4-chlorophenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 892966
(E)-3-(2-chlorophenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 100508734
3-(2-chlorophenyl)-N-(3-chlorophenyl)prop-2-enamide
CID 692536

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide (CID 6242476) is (E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)Nc1ccc(Oc2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)cc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide?
The InChIKey is DTNDNFKTLXRGEG-LQGKIZFRSA-N. The full InChI is InChI=1S/C30H22Cl2N2O3/c31-27-7-3-1-5-21(27)9-19-29(35)33-23-11-15-25(16-12-23)37-26-17-13-24(14-18-26)34-30(36)20-10-22-6-2-4-8-28(22)32/h1-20H,(H,33,35)(H,34,36)/b19-9+,20-10+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide has a molecular weight of 529.42 g/mol, XLogP of 8.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 6242476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).