2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid

C18H16FNO5 — CID 45427989

IUPAC2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)/C=C/c2cccc(F)c2)c(C(=O)O)cc1OC
InChIInChI=1S/C18H16FNO5/c1-24-15-9-13(18(22)23)14(10-16(15)25-2)20-17(21)7-6-11-4-3-5-12(19)8-11/h3-10H,1-2H3,(H,20,21)(H,22,23)/b7-6+
InChIKeyYDIHKZQMPZTTJH-VOTSOKGWSA-N
MW345.33 g/mol
LogP3.19
Rot. Bonds6

About 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid

2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid (PubChem CID 45427989) has the molecular formula C18H16FNO5 and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
PubChem CID45427989
Molecular FormulaC18H16FNO5
Molecular Weight345.33 g/mol
Exact Mass345.10
IUPAC Name2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)/C=C/c2cccc(F)c2)c(C(=O)O)cc1OC
InChIInChI=1S/C18H16FNO5/c1-24-15-9-13(18(22)23)14(10-16(15)25-2)20-17(21)7-6-11-4-3-5-12(19)8-11/h3-10H,1-2H3,(H,20,21)(H,22,23)/b7-6+
InChIKeyYDIHKZQMPZTTJH-VOTSOKGWSA-N
XLogP3.19
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzamide
CID 60602066
4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 71741197
(E)-3-(3-aminophenyl)-N-(4-fluoro-2-methoxyphenyl)prop-2-enamide
CID 115343780
2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
CID 17296321
3-(3,4-dimethoxyphenyl)-N-[2-(3-fluorophenoxy)phenyl]prop-2-enamide
CID 75910605
2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 84555269
(E)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 55639593
(E)-N-(2,4-difluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 2678857
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-(2-methoxyethyl)benzamide
CID 34762755
N-(2-fluoro-4,5-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 72688755
4,5-dimethoxy-N,N-dimethyl-2-[[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 32515361
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid
CID 67344097

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid (CID 45427989) is 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid is COc1cc(NC(=O)/C=C/c2cccc(F)c2)c(C(=O)O)cc1OC.
What is the InChIKey of 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is YDIHKZQMPZTTJH-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H16FNO5/c1-24-15-9-13(18(22)23)14(10-16(15)25-2)20-17(21)7-6-11-4-3-5-12(19)8-11/h3-10H,1-2H3,(H,20,21)(H,22,23)/b7-6+.
What are the key properties of 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid?
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 345.33 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 45427989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).