4-[[(E)-3-(furan-2-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic acid

C22H18N2O6 — CID 2270500

IUPAC4-[[(E)-3-(furan-2-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccccc1C(=O)N/C(=C/c1ccco1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18N2O6/c1-29-19-7-3-2-6-17(19)20(25)24-18(13-16-5-4-12-30-16)21(26)23-15-10-8-14(9-11-15)22(27)28/h2-13H,1H3,(H,23,26)(H,24,25)(H,27,28)/b18-13+
InChIKeyIABSIEFWRINYHB-QGOAFFKASA-N
MW406.39 g/mol
LogP3.40
Rot. Bonds7

About 4-[[(E)-3-(furan-2-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic acid

4-[[(E)-3-(furan-2-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic acid (PubChem CID 2270500) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is 4-[[(E)-3-(furan-2-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(furan-2-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic acid
PubChem CID2270500
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name4-[[(E)-3-(furan-2-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccccc1C(=O)N/C(=C/c1ccco1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18N2O6/c1-29-19-7-3-2-6-17(19)20(25)24-18(13-16-5-4-12-30-16)21(26)23-15-10-8-14(9-11-15)22(27)28/h2-13H,1H3,(H,23,26)(H,24,25)(H,27,28)/b18-13+
InChIKeyIABSIEFWRINYHB-QGOAFFKASA-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

N-[(Z)-1-(furan-2-yl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 40520569
3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057350
4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 103599554
N-[(E)-3-anilino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-iodobenzamide
CID 46498625
N-[(Z)-3-(4-ethoxy-3-methoxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942231
N-[(Z)-1-(furan-2-yl)-3-(3-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 100526931
N-[1-(furan-2-yl)-3-(4-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 828229
N-[3-[3-(difluoromethoxy)-4-methoxyanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 103599475
N-[(Z)-1-(furan-2-yl)-3-(naphthalen-2-ylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100753628
methyl 4-[[2-[(4-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 1352169
N-[(Z)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942191
N-[(E)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274338

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(furan-2-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-3-(furan-2-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic acid (CID 2270500) is 4-[[(E)-3-(furan-2-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-3-(furan-2-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-3-(furan-2-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic acid is COc1ccccc1C(=O)N/C(=C/c1ccco1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-3-(furan-2-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic acid?
The InChIKey is IABSIEFWRINYHB-QGOAFFKASA-N. The full InChI is InChI=1S/C22H18N2O6/c1-29-19-7-3-2-6-17(19)20(25)24-18(13-16-5-4-12-30-16)21(26)23-15-10-8-14(9-11-15)22(27)28/h2-13H,1H3,(H,23,26)(H,24,25)(H,27,28)/b18-13+.
What are the key properties of 4-[[(E)-3-(furan-2-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic acid?
4-[[(E)-3-(furan-2-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic 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 4-[[(E)-3-(furan-2-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 2270500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).