(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide

C23H22BrClN2O3 — CID 126196431

IUPAC(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C23H22BrClN2O3/c1-29-21-12-16(10-17(13-26)23(28)27-19-4-2-3-5-19)11-20(25)22(21)30-14-15-6-8-18(24)9-7-15/h6-12,19H,2-5,14H2,1H3,(H,27,28)/b17-10-
InChIKeyMJRYAQKVOBTODV-YVLHZVERSA-N
MW489.80 g/mol
LogP5.66
Rot. Bonds7

About (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide

(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide (PubChem CID 126196431) has the molecular formula C23H22BrClN2O3 and a molecular weight of 489.80 g/mol. Its IUPAC name is (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
PubChem CID126196431
Molecular FormulaC23H22BrClN2O3
Molecular Weight489.80 g/mol
Exact Mass488.05
IUPAC Name(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C23H22BrClN2O3/c1-29-21-12-16(10-17(13-26)23(28)27-19-4-2-3-5-19)11-20(25)22(21)30-14-15-6-8-18(24)9-7-15/h6-12,19H,2-5,14H2,1H3,(H,27,28)/b17-10-
InChIKeyMJRYAQKVOBTODV-YVLHZVERSA-N
XLogP5.66
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.80
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide with MolForge

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Related Compounds

(Z)-3-[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196666
(Z)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126197714
(Z)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126200403
(Z)-3-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126197264
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196404
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196071
(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126198660
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126198645
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126200801
(Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126199537
(Z)-2-cyano-N-cyclohexyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 839975
3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 3844707

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide?
The IUPAC name of (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide (CID 126196431) is (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide.
What is the SMILES notation for (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide?
The canonical SMILES for (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide is COc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(Cl)c1OCc1ccc(Br)cc1.
What is the InChIKey of (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide?
The InChIKey is MJRYAQKVOBTODV-YVLHZVERSA-N. The full InChI is InChI=1S/C23H22BrClN2O3/c1-29-21-12-16(10-17(13-26)23(28)27-19-4-2-3-5-19)11-20(25)22(21)30-14-15-6-8-18(24)9-7-15/h6-12,19H,2-5,14H2,1H3,(H,27,28)/b17-10-.
What are the key properties of (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide?
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide has a molecular weight of 489.80 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide is sourced from PubChem (CID 126196431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).