(Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide

C21H17ClN2O3 — CID 124656992

IUPAC(Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide
SMILESC#CCOc1c(Cl)cc(/C=C(/C#N)C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C21H17ClN2O3/c1-3-9-27-20-18(22)11-16(12-19(20)26-2)10-17(13-23)21(25)24-14-15-7-5-4-6-8-15/h1,4-8,10-12H,9,14H2,2H3,(H,24,25)/b17-10-
InChIKeyIJYXZDSVMMIWKK-YVLHZVERSA-N
MW380.83 g/mol
LogP3.58
Rot. Bonds7

About (Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide

(Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 124656992) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is (Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID124656992
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name(Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide
SMILESC#CCOc1c(Cl)cc(/C=C(/C#N)C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C21H17ClN2O3/c1-3-9-27-20-18(22)11-16(12-19(20)26-2)10-17(13-23)21(25)24-14-15-7-5-4-6-8-15/h1,4-8,10-12H,9,14H2,2H3,(H,24,25)/b17-10-
InChIKeyIJYXZDSVMMIWKK-YVLHZVERSA-N
XLogP3.58
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.58
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
CID 7515561
(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126239284
N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide
CID 5123972
N-benzyl-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879719
2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid
CID 1268969
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 30831570
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 7788318
4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 5042885
(E)-N-benzyl-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126064588
3-[3-chloro-5-methoxy-4-(3-phenylpropoxy)phenyl]-2-cyanoprop-2-enoic acid
CID 20984764
(E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 112979602
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381730

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide (CID 124656992) is (Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide is C#CCOc1c(Cl)cc(/C=C(/C#N)C(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of (Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is IJYXZDSVMMIWKK-YVLHZVERSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c1-3-9-27-20-18(22)11-16(12-19(20)26-2)10-17(13-23)21(25)24-14-15-7-5-4-6-8-15/h1,4-8,10-12H,9,14H2,2H3,(H,24,25)/b17-10-.
What are the key properties of (Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide?
(Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 380.83 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 124656992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).