(Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide

C25H21ClN2O2 — CID 124646614

IUPAC(Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)/C(C#N)=C\c2cccc(OCc3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C25H21ClN2O2/c1-2-18-9-11-23(12-10-18)28-25(29)21(16-27)13-19-5-4-8-24(15-19)30-17-20-6-3-7-22(26)14-20/h3-15H,2,17H2,1H3,(H,28,29)/b21-13-
InChIKeyVLXKBEYVKCHXKT-BKUYFWCQSA-N
MW416.91 g/mol
LogP6.03
Rot. Bonds7

About (Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide

(Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide (PubChem CID 124646614) has the molecular formula C25H21ClN2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is (Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
PubChem CID124646614
Molecular FormulaC25H21ClN2O2
Molecular Weight416.91 g/mol
Exact Mass416.13
IUPAC Name(Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)/C(C#N)=C\c2cccc(OCc3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C25H21ClN2O2/c1-2-18-9-11-23(12-10-18)28-25(29)21(16-27)13-19-5-4-8-24(15-19)30-17-20-6-3-7-22(26)14-20/h3-15H,2,17H2,1H3,(H,28,29)/b21-13-
InChIKeyVLXKBEYVKCHXKT-BKUYFWCQSA-N
XLogP6.03
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[3-[(3-cyanophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 52643295
(Z)-3-(3-chlorophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 124647545
(E)-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126048382
4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126071456
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 124646626
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126232921
(E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 124646631
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-phenylprop-2-enamide
CID 126082494
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 7967214
N-(4-ethylphenyl)-N'-[(3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 3300834
(E)-2-cyano-N-(4-ethylphenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 46677889

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide (CID 124646614) is (Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide is CCc1ccc(NC(=O)/C(C#N)=C\c2cccc(OCc3cccc(Cl)c3)c2)cc1.
What is the InChIKey of (Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The InChIKey is VLXKBEYVKCHXKT-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H21ClN2O2/c1-2-18-9-11-23(12-10-18)28-25(29)21(16-27)13-19-5-4-8-24(15-19)30-17-20-6-3-7-22(26)14-20/h3-15H,2,17H2,1H3,(H,28,29)/b21-13-.
What are the key properties of (Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
(Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide has a molecular weight of 416.91 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide is sourced from PubChem (CID 124646614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).