(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide

C19H16BrClN2O4 — CID 6310992

IUPAC(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)/C(C#N)=C/c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C19H16BrClN2O4/c1-10-4-15(16(26-2)8-14(10)21)23-19(25)12(9-22)5-11-6-13(20)18(24)17(7-11)27-3/h4-8,24H,1-3H3,(H,23,25)/b12-5+
InChIKeyISWIZIFLGNTNNU-LFYBBSHMSA-N
MW451.70 g/mol
LogP4.68
Rot. Bonds5

About (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide

(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide (PubChem CID 6310992) has the molecular formula C19H16BrClN2O4 and a molecular weight of 451.70 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
PubChem CID6310992
Molecular FormulaC19H16BrClN2O4
Molecular Weight451.70 g/mol
Exact Mass450.00
IUPAC Name(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)/C(C#N)=C/c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C19H16BrClN2O4/c1-10-4-15(16(26-2)8-14(10)21)23-19(25)12(9-22)5-11-6-13(20)18(24)17(7-11)27-3/h4-8,24H,1-3H3,(H,23,25)/b12-5+
InChIKeyISWIZIFLGNTNNU-LFYBBSHMSA-N
XLogP4.68
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.70
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
CID 2095113
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 4542372
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 2420204
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide
CID 2885439
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582706
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
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1361879
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 5042089
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2594962
2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide
CID 27114950

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide (CID 6310992) is (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide is COc1cc(Cl)c(C)cc1NC(=O)/C(C#N)=C/c1cc(Br)c(O)c(OC)c1.
What is the InChIKey of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is ISWIZIFLGNTNNU-LFYBBSHMSA-N. The full InChI is InChI=1S/C19H16BrClN2O4/c1-10-4-15(16(26-2)8-14(10)21)23-19(25)12(9-22)5-11-6-13(20)18(24)17(7-11)27-3/h4-8,24H,1-3H3,(H,23,25)/b12-5+.
What are the key properties of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide?
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 451.70 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 6310992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).