2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid

C24H20FNO5 — CID 4768835

IUPAC2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)ccc1OCc1cccc(F)c1
InChIInChI=1S/C24H20FNO5/c1-30-22-14-16(10-11-21(22)31-15-17-6-5-9-19(25)12-17)13-20(24(28)29)26-23(27)18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,26,27)(H,28,29)
InChIKeyGAPXFUGWCXRVPM-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.27
Rot. Bonds8

About 2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid

2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 4768835) has the molecular formula C24H20FNO5 and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
PubChem CID4768835
Molecular FormulaC24H20FNO5
Molecular Weight421.42 g/mol
Exact Mass421.13
IUPAC Name2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)ccc1OCc1cccc(F)c1
InChIInChI=1S/C24H20FNO5/c1-30-22-14-16(10-11-21(22)31-15-17-6-5-9-19(25)12-17)13-20(24(28)29)26-23(27)18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,26,27)(H,28,29)
InChIKeyGAPXFUGWCXRVPM-UHFFFAOYSA-N
XLogP4.27
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.27
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-benzamido-3-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4769049
(E)-2-benzamido-3-(3-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid
CID 15450009
2-benzamido-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 4768649
2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4772715
2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4768267
2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4768829
2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772635
methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 776338
N-carbamothioyl-4-[(3-fluorophenyl)methoxy]-3-methoxybenzamide
CID 132591188
2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid
CID 3744747
(NZ)-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 5408753
3-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide
CID 55381483

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid (CID 4768835) is 2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid is COc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)ccc1OCc1cccc(F)c1.
What is the InChIKey of 2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is GAPXFUGWCXRVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO5/c1-30-22-14-16(10-11-21(22)31-15-17-6-5-9-19(25)12-17)13-20(24(28)29)26-23(27)18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 421.42 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 4768835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).