3-[3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoyl]benzamide

C24H19BrClNO4 — CID 155779685

IUPAC3-[3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoyl]benzamide
SMILESCOc1cc(C=CC(=O)c2cccc(C(N)=O)c2)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C24H19BrClNO4/c1-30-22-12-15(8-9-21(28)17-5-3-6-18(13-17)24(27)29)11-20(25)23(22)31-14-16-4-2-7-19(26)10-16/h2-13H,14H2,1H3,(H2,27,29)
InChIKeyGIZNIPNPEQNQHC-UHFFFAOYSA-N
MW500.78 g/mol
LogP5.69
Rot. Bonds8

About 3-[3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoyl]benzamide

3-[3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoyl]benzamide (PubChem CID 155779685) has the molecular formula C24H19BrClNO4 and a molecular weight of 500.78 g/mol. Its IUPAC name is 3-[3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoyl]benzamide.

Molecular Properties

Compound Name3-[3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoyl]benzamide
PubChem CID155779685
Molecular FormulaC24H19BrClNO4
Molecular Weight500.78 g/mol
Exact Mass499.02
IUPAC Name3-[3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoyl]benzamide
SMILESCOc1cc(C=CC(=O)c2cccc(C(N)=O)c2)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C24H19BrClNO4/c1-30-22-12-15(8-9-21(28)17-5-3-6-18(13-17)24(27)29)11-20(25)23(22)31-14-16-4-2-7-19(26)10-16/h2-13H,14H2,1H3,(H2,27,29)
InChIKeyGIZNIPNPEQNQHC-UHFFFAOYSA-N
XLogP5.69
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.78
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one
CID 7947430
3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide
CID 155779691
3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155779696
(NE)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydroxylamine
CID 6898200
(E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 134612729
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126315876
N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126338783
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide
CID 94846730
N'-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-carbamoylphenyl)oxamide
CID 19659963
4-[(3-chlorophenyl)methoxy]-3,5-dimethoxybenzoic acid
CID 59303396
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 6872768

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoyl]benzamide?
The IUPAC name of 3-[3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoyl]benzamide (CID 155779685) is 3-[3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoyl]benzamide.
What is the SMILES notation for 3-[3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoyl]benzamide?
The canonical SMILES for 3-[3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoyl]benzamide is COc1cc(C=CC(=O)c2cccc(C(N)=O)c2)cc(Br)c1OCc1cccc(Cl)c1.
What is the InChIKey of 3-[3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoyl]benzamide?
The InChIKey is GIZNIPNPEQNQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClNO4/c1-30-22-12-15(8-9-21(28)17-5-3-6-18(13-17)24(27)29)11-20(25)23(22)31-14-16-4-2-7-19(26)10-16/h2-13H,14H2,1H3,(H2,27,29).
What are the key properties of 3-[3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoyl]benzamide?
3-[3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoyl]benzamide has a molecular weight of 500.78 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoyl]benzamide is sourced from PubChem (CID 155779685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).