3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid

C22H18N2O6 — CID 19057350

IUPAC3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1
InChIInChI=1S/C22H18N2O6/c1-29-19-10-9-15(22(27)28)12-17(19)23-21(26)18(13-16-8-5-11-30-16)24-20(25)14-6-3-2-4-7-14/h2-13H,1H3,(H,23,26)(H,24,25)(H,27,28)/b18-13-
InChIKeyCOUDXHGOZNEYRP-AQTBWJFISA-N
MW406.39 g/mol
LogP3.40
Rot. Bonds7

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

3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid (PubChem CID 19057350) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is 3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid
PubChem CID19057350
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1
InChIInChI=1S/C22H18N2O6/c1-29-19-10-9-15(22(27)28)12-17(19)23-21(26)18(13-16-8-5-11-30-16)24-20(25)14-6-3-2-4-7-14/h2-13H,1H3,(H,23,26)(H,24,25)(H,27,28)/b18-13-
InChIKeyCOUDXHGOZNEYRP-AQTBWJFISA-N
XLogP3.40
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.40
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-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057436
3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057351
3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057367
N-[(Z)-3-(4-ethoxy-3-methoxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942231
N-[3-[3-(difluoromethoxy)-4-methoxyanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 103599475
4-[[(E)-3-(furan-2-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270500
3-[[(Z)-2-benzamido-3-(1H-indol-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057441
N-[(Z)-3-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310888
4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 103599554
N-[(Z)-1-(furan-2-yl)-3-(naphthalen-2-ylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100753628
N-[1-(furan-2-yl)-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide
CID 1128742
N-[(Z)-1-(furan-2-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 5305148

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid (CID 19057350) is 3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1.
What is the InChIKey of 3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The InChIKey is COUDXHGOZNEYRP-AQTBWJFISA-N. The full InChI is InChI=1S/C22H18N2O6/c1-29-19-10-9-15(22(27)28)12-17(19)23-21(26)18(13-16-8-5-11-30-16)24-20(25)14-6-3-2-4-7-14/h2-13H,1H3,(H,23,26)(H,24,25)(H,27,28)/b18-13-.
What are the key properties of 3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid has a molecular weight of 406.39 g/mol, XLogP of 3.40, 7 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-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid is sourced from PubChem (CID 19057350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).