3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid

C27H25BrN2O8 — CID 19057445

IUPAC3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)NC(=O)c1ccccc1Br
InChIInChI=1S/C27H25BrN2O8/c1-35-21-10-9-16(27(33)34)14-19(21)29-26(32)20(30-25(31)17-7-5-6-8-18(17)28)11-15-12-22(36-2)24(38-4)23(13-15)37-3/h5-14H,1-4H3,(H,29,32)(H,30,31)(H,33,34)/b20-11-
InChIKeyRCBHSHJILZXZAO-JAIQZWGSSA-N
MW585.41 g/mol
LogP4.59
Rot. Bonds10

About 3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid

3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid (PubChem CID 19057445) has the molecular formula C27H25BrN2O8 and a molecular weight of 585.41 g/mol. Its IUPAC name is 3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
PubChem CID19057445
Molecular FormulaC27H25BrN2O8
Molecular Weight585.41 g/mol
Exact Mass584.08
IUPAC Name3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)NC(=O)c1ccccc1Br
InChIInChI=1S/C27H25BrN2O8/c1-35-21-10-9-16(27(33)34)14-19(21)29-26(32)20(30-25(31)17-7-5-6-8-18(17)28)11-15-12-22(36-2)24(38-4)23(13-15)37-3/h5-14H,1-4H3,(H,29,32)(H,30,31)(H,33,34)/b20-11-
InChIKeyRCBHSHJILZXZAO-JAIQZWGSSA-N
XLogP4.59
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.41
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057367
N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 3335364
3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057351
4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2888800
3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057350
3-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057436
N-[(E)-3-(5-chloro-2-methylanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 46497095
N-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide
CID 46497618
N-[(E)-3-anilino-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]-2,2-dimethylpropanamide
CID 18860048
N-[(Z)-3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094664
3-[[(Z)-2-benzamido-3-(1H-indol-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057441
3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-4-methoxybenzoic acid
CID 28668842

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid (CID 19057445) is 3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)NC(=O)c1ccccc1Br.
What is the InChIKey of 3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The InChIKey is RCBHSHJILZXZAO-JAIQZWGSSA-N. The full InChI is InChI=1S/C27H25BrN2O8/c1-35-21-10-9-16(27(33)34)14-19(21)29-26(32)20(30-25(31)17-7-5-6-8-18(17)28)11-15-12-22(36-2)24(38-4)23(13-15)37-3/h5-14H,1-4H3,(H,29,32)(H,30,31)(H,33,34)/b20-11-.
What are the key properties of 3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid has a molecular weight of 585.41 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid is sourced from PubChem (CID 19057445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).