2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid

C24H19BrFNO5 — CID 4768829

IUPAC2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C24H19BrFNO5/c1-31-21-13-16(11-19(25)22(21)32-14-15-7-9-18(26)10-8-15)12-20(24(29)30)27-23(28)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,27,28)(H,29,30)
InChIKeyNUUZWEYSBAWULQ-UHFFFAOYSA-N
MW500.32 g/mol
LogP5.03
Rot. Bonds8

About 2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid

2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 4768829) has the molecular formula C24H19BrFNO5 and a molecular weight of 500.32 g/mol. Its IUPAC name is 2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
PubChem CID4768829
Molecular FormulaC24H19BrFNO5
Molecular Weight500.32 g/mol
Exact Mass499.04
IUPAC Name2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C24H19BrFNO5/c1-31-21-13-16(11-19(25)22(21)32-14-15-7-9-18(26)10-8-15)12-20(24(29)30)27-23(28)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,27,28)(H,29,30)
InChIKeyNUUZWEYSBAWULQ-UHFFFAOYSA-N
XLogP5.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.32
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzamido-3-[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769018
(E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210109
2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772635
(E)-2-acetamido-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210607
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209986
(E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209607
(E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6209725
2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid
CID 4772680
(E)-2-acetamido-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6209641
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210153
2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4768835
(E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210119

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid (CID 4768829) is 2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid is COc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of 2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is NUUZWEYSBAWULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrFNO5/c1-31-21-13-16(11-19(25)22(21)32-14-15-7-9-18(26)10-8-15)12-20(24(29)30)27-23(28)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid?
2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 500.32 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 4768829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).