3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid

C24H18F2N2O5 — CID 19057351

IUPAC3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1ccc(F)c(F)c1)NC(=O)c1ccccc1
InChIInChI=1S/C24H18F2N2O5/c1-33-21-10-8-16(24(31)32)13-19(21)27-23(30)20(12-14-7-9-17(25)18(26)11-14)28-22(29)15-5-3-2-4-6-15/h2-13H,1H3,(H,27,30)(H,28,29)(H,31,32)/b20-12-
InChIKeyMZSVTCYWRBVWMZ-NDENLUEZSA-N
MW452.41 g/mol
LogP4.08
Rot. Bonds7

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

3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid (PubChem CID 19057351) has the molecular formula C24H18F2N2O5 and a molecular weight of 452.41 g/mol. Its IUPAC name is 3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
PubChem CID19057351
Molecular FormulaC24H18F2N2O5
Molecular Weight452.41 g/mol
Exact Mass452.12
IUPAC Name3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1ccc(F)c(F)c1)NC(=O)c1ccccc1
InChIInChI=1S/C24H18F2N2O5/c1-33-21-10-8-16(24(31)32)13-19(21)27-23(30)20(12-14-7-9-17(25)18(26)11-14)28-22(29)15-5-3-2-4-6-15/h2-13H,1H3,(H,27,30)(H,28,29)(H,31,32)/b20-12-
InChIKeyMZSVTCYWRBVWMZ-NDENLUEZSA-N
XLogP4.08
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057367
N-[1-(4-fluorophenyl)-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 4672413
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
3-[[(Z)-2-benzamido-3-(1H-indol-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057441
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-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide
CID 46497618
3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057445
N-[(E)-1-(4-bromo-3-fluorophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
CID 124922252
[4-[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 2272792
3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1367341

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid (CID 19057351) is 3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1ccc(F)c(F)c1)NC(=O)c1ccccc1.
What is the InChIKey of 3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The InChIKey is MZSVTCYWRBVWMZ-NDENLUEZSA-N. The full InChI is InChI=1S/C24H18F2N2O5/c1-33-21-10-8-16(24(31)32)13-19(21)27-23(30)20(12-14-7-9-17(25)18(26)11-14)28-22(29)15-5-3-2-4-6-15/h2-13H,1H3,(H,27,30)(H,28,29)(H,31,32)/b20-12-.
What are the key properties of 3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid has a molecular weight of 452.41 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid is sourced from PubChem (CID 19057351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).