(E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid

C21H17ClFNO4 — CID 68925792

IUPAC(E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid
SMILESCOc1cccc(C(O)c2cc(Cl)ccc2-n2cccc2/C=C/C(=O)O)c1F
InChIInChI=1S/C21H17ClFNO4/c1-28-18-6-2-5-15(20(18)23)21(27)16-12-13(22)7-9-17(16)24-11-3-4-14(24)8-10-19(25)26/h2-12,21,27H,1H3,(H,25,26)/b10-8+
InChIKeyBLYLDUYNMSTUDL-CSKARUKUSA-N
MW401.82 g/mol
LogP4.46
Rot. Bonds6

About (E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid

(E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid (PubChem CID 68925792) has the molecular formula C21H17ClFNO4 and a molecular weight of 401.82 g/mol. Its IUPAC name is (E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid
PubChem CID68925792
Molecular FormulaC21H17ClFNO4
Molecular Weight401.82 g/mol
Exact Mass401.08
IUPAC Name(E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid
SMILESCOc1cccc(C(O)c2cc(Cl)ccc2-n2cccc2/C=C/C(=O)O)c1F
InChIInChI=1S/C21H17ClFNO4/c1-28-18-6-2-5-15(20(18)23)21(27)16-12-13(22)7-9-17(16)24-11-3-4-14(24)8-10-19(25)26/h2-12,21,27H,1H3,(H,25,26)/b10-8+
InChIKeyBLYLDUYNMSTUDL-CSKARUKUSA-N
XLogP4.46
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]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

methyl 3-[1-[4-chloro-2-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate
CID 76602853
methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enoate
CID 68918930
methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylpropyl)pyrrol-2-yl]prop-2-enoate
CID 68919865
2-[1-[3-[1-[4-chloro-2-[hydroxy-(3-methoxyphenyl)methyl]phenyl]pyrrol-2-yl]prop-2-enoyloxy]piperidin-4-yl]acetic acid
CID 68918714
(E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid
CID 57495405
(2,3-dimethoxyphenyl)-(2-fluoro-3-methoxyphenyl)methanol
CID 82791266
(2-chloro-4-fluorophenyl)-(2-fluoro-3-methoxyphenyl)methanol
CID 82807676
ethyl 2-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-7-hydroxy-6-methyl-2-azabicyclo[3.2.0]hepta-1(5),3-diene-6-carboxylate
CID 70993435
(5-bromo-2-fluorophenyl)-(2-fluoro-3-methoxyphenyl)methanol
CID 82805632
(5-chloro-2-methoxyphenyl)-(2-fluoro-3-methoxyphenyl)methanamine
CID 105024912
(5-chloro-2-methylphenyl)-(2-fluoro-3-methoxyphenyl)methanamine
CID 105024991
2-(4-chlorophenyl)-1-(2-fluoro-3-methoxyphenyl)ethanol
CID 82807893

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid (CID 68925792) is (E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid is COc1cccc(C(O)c2cc(Cl)ccc2-n2cccc2/C=C/C(=O)O)c1F.
What is the InChIKey of (E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid?
The InChIKey is BLYLDUYNMSTUDL-CSKARUKUSA-N. The full InChI is InChI=1S/C21H17ClFNO4/c1-28-18-6-2-5-15(20(18)23)21(27)16-12-13(22)7-9-17(16)24-11-3-4-14(24)8-10-19(25)26/h2-12,21,27H,1H3,(H,25,26)/b10-8+.
What are the key properties of (E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid?
(E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid has a molecular weight of 401.82 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 68925792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).