(Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide

C18H14BrClN2O2 — CID 2095113

IUPAC(Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)/C(C#N)=C\c1cccc(Br)c1
InChIInChI=1S/C18H14BrClN2O2/c1-11-6-16(17(24-2)9-15(11)20)22-18(23)13(10-21)7-12-4-3-5-14(19)8-12/h3-9H,1-2H3,(H,22,23)/b13-7-
InChIKeyOBKBEIKMHHLMCI-QPEQYQDCSA-N
MW405.68 g/mol
LogP4.97
Rot. Bonds4

About (Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide

(Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide (PubChem CID 2095113) has the molecular formula C18H14BrClN2O2 and a molecular weight of 405.68 g/mol. Its IUPAC name is (Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
PubChem CID2095113
Molecular FormulaC18H14BrClN2O2
Molecular Weight405.68 g/mol
Exact Mass403.99
IUPAC Name(Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)/C(C#N)=C\c1cccc(Br)c1
InChIInChI=1S/C18H14BrClN2O2/c1-11-6-16(17(24-2)9-15(11)20)22-18(23)13(10-21)7-12-4-3-5-14(19)8-12/h3-9H,1-2H3,(H,22,23)/b13-7-
InChIKeyOBKBEIKMHHLMCI-QPEQYQDCSA-N
XLogP4.97
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.68
LogP ≤ 54.97
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)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582706
2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide
CID 27114950
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 2420204
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
CID 6310992
methyl 4-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 7515710
(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 2471251
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 9353212
(E)-3-(3-bromophenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 6087648
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]prop-2-enamide
CID 18279645
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 108821564
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858750
3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 3362257

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide (CID 2095113) is (Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide is COc1cc(Cl)c(C)cc1NC(=O)/C(C#N)=C\c1cccc(Br)c1.
What is the InChIKey of (Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is OBKBEIKMHHLMCI-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H14BrClN2O2/c1-11-6-16(17(24-2)9-15(11)20)22-18(23)13(10-21)7-12-4-3-5-14(19)8-12/h3-9H,1-2H3,(H,22,23)/b13-7-.
What are the key properties of (Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide?
(Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 405.68 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 2095113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).