(E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide

C28H25ClN2O3 — CID 126080010

IUPAC(E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc(OC)c1OCc1cccc(Cl)c1
InChIInChI=1S/C28H25ClN2O3/c1-4-7-22-13-21(14-23(17-30)28(32)31-25-11-5-8-19(2)12-25)16-26(33-3)27(22)34-18-20-9-6-10-24(29)15-20/h4-6,8-16H,1,7,18H2,2-3H3,(H,31,32)/b23-14+
InChIKeyQUWNVADRQKCVLY-OEAKJJBVSA-N
MW472.97 g/mol
LogP6.51
Rot. Bonds9

About (E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide

(E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide (PubChem CID 126080010) has the molecular formula C28H25ClN2O3 and a molecular weight of 472.97 g/mol. Its IUPAC name is (E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
PubChem CID126080010
Molecular FormulaC28H25ClN2O3
Molecular Weight472.97 g/mol
Exact Mass472.16
IUPAC Name(E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc(OC)c1OCc1cccc(Cl)c1
InChIInChI=1S/C28H25ClN2O3/c1-4-7-22-13-21(14-23(17-30)28(32)31-25-11-5-8-19(2)12-25)16-26(33-3)27(22)34-18-20-9-6-10-24(29)15-20/h4-6,8-16H,1,7,18H2,2-3H3,(H,31,32)/b23-14+
InChIKeyQUWNVADRQKCVLY-OEAKJJBVSA-N
XLogP6.51
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 126075081
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-phenylprop-2-enamide
CID 126082494
(Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 124534485
methyl 4-[[(E)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)prop-2-enoyl]amino]benzoate
CID 126074123
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide
CID 126000599
2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
CID 126079535
(E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 126071471
2-[2-chloro-4-[(E)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetic acid
CID 1269354
(E)-2-cyano-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126075326
N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 3985139
(E)-2-cyano-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126081202
4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126076568

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide (CID 126080010) is (E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide is C=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc(OC)c1OCc1cccc(Cl)c1.
What is the InChIKey of (E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is QUWNVADRQKCVLY-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H25ClN2O3/c1-4-7-22-13-21(14-23(17-30)28(32)31-25-11-5-8-19(2)12-25)16-26(33-3)27(22)34-18-20-9-6-10-24(29)15-20/h4-6,8-16H,1,7,18H2,2-3H3,(H,31,32)/b23-14+.
What are the key properties of (E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 472.97 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126080010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).