3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid

C25H21BrN2O6 — CID 19057367

IUPAC3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
SMILESCOc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cc(C(=O)O)ccc2OC)ccc1Br
InChIInChI=1S/C25H21BrN2O6/c1-33-21-11-9-17(25(31)32)14-19(21)27-24(30)20(28-23(29)16-6-4-3-5-7-16)12-15-8-10-18(26)22(13-15)34-2/h3-14H,1-2H3,(H,27,30)(H,28,29)(H,31,32)/b20-12-
InChIKeyHKSIRSGEWMLSAW-NDENLUEZSA-N
MW525.36 g/mol
LogP4.57
Rot. Bonds8

About 3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid

3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid (PubChem CID 19057367) has the molecular formula C25H21BrN2O6 and a molecular weight of 525.36 g/mol. Its IUPAC name is 3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
PubChem CID19057367
Molecular FormulaC25H21BrN2O6
Molecular Weight525.36 g/mol
Exact Mass524.06
IUPAC Name3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
SMILESCOc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cc(C(=O)O)ccc2OC)ccc1Br
InChIInChI=1S/C25H21BrN2O6/c1-33-21-11-9-17(25(31)32)14-19(21)27-24(30)20(28-23(29)16-6-4-3-5-7-16)12-15-8-10-18(26)22(13-15)34-2/h3-14H,1-2H3,(H,27,30)(H,28,29)(H,31,32)/b20-12-
InChIKeyHKSIRSGEWMLSAW-NDENLUEZSA-N
XLogP4.57
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.36
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057351
3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057445
3-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057436
3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057350
N-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide
CID 46497618
3-[[(Z)-2-benzamido-3-(1H-indol-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057441
N-[1-(4-fluorophenyl)-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 4672413
N-[(Z)-3-(2-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5443009
N-[1-[4-(dimethylamino)phenyl]-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840797
N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840240
N-[3-(3-acetylanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1118396
N-[(E)-1-(4-bromo-3-fluorophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
CID 124922252

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid (CID 19057367) is 3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid is COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cc(C(=O)O)ccc2OC)ccc1Br.
What is the InChIKey of 3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The InChIKey is HKSIRSGEWMLSAW-NDENLUEZSA-N. The full InChI is InChI=1S/C25H21BrN2O6/c1-33-21-11-9-17(25(31)32)14-19(21)27-24(30)20(28-23(29)16-6-4-3-5-7-16)12-15-8-10-18(26)22(13-15)34-2/h3-14H,1-2H3,(H,27,30)(H,28,29)(H,31,32)/b20-12-.
What are the key properties of 3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid has a molecular weight of 525.36 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid is sourced from PubChem (CID 19057367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).