(E)-3-[4-[[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid

C25H16ClFO5 — CID 139356947

IUPAC(E)-3-[4-[[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cc2c(-c3ccc(F)c(Cl)c3)c(=O)oc3cc(O)ccc23)cc1
InChIInChI=1S/C25H16ClFO5/c26-20-12-16(6-9-21(20)27)24-19(18-8-7-17(28)13-22(18)32-25(24)31)11-15-3-1-14(2-4-15)5-10-23(29)30/h1-10,12-13,28H,11H2,(H,29,30)/b10-5+
InChIKeyUCGWYUBMXMZTNX-BJMVGYQFSA-N
MW450.85 g/mol
LogP5.65
Rot. Bonds5

About (E)-3-[4-[[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 139356947) has the molecular formula C25H16ClFO5 and a molecular weight of 450.85 g/mol. Its IUPAC name is (E)-3-[4-[[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID139356947
Molecular FormulaC25H16ClFO5
Molecular Weight450.85 g/mol
Exact Mass450.07
IUPAC Name(E)-3-[4-[[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cc2c(-c3ccc(F)c(Cl)c3)c(=O)oc3cc(O)ccc23)cc1
InChIInChI=1S/C25H16ClFO5/c26-20-12-16(6-9-21(20)27)24-19(18-8-7-17(28)13-22(18)32-25(24)31)11-15-3-1-14(2-4-15)5-10-23(29)30/h1-10,12-13,28H,11H2,(H,29,30)/b10-5+
InChIKeyUCGWYUBMXMZTNX-BJMVGYQFSA-N
XLogP5.65
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.85
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]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

(E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
CID 46916593
(E)-3-[4-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
CID 118737782
3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
CID 75253392
N-[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]acetamide
CID 134824207
(E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
CID 118737792
(E)-3-[4-[[5-fluoro-3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
CID 118737797
3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride
CID 22994356
3-(3-chloro-4-methylphenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 18721837
4-[[4-(2-bromoethoxy)phenyl]methyl]-3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one
CID 58913126
(E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid
CID 118737796
tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenylchromen-4-yl)methyl]phenyl]prop-2-enoate
CID 75253349
1-(2-fluoro-5-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106820

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid (CID 139356947) is (E)-3-[4-[[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(F)c(Cl)c3)c(=O)oc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is UCGWYUBMXMZTNX-BJMVGYQFSA-N. The full InChI is InChI=1S/C25H16ClFO5/c26-20-12-16(6-9-21(20)27)24-19(18-8-7-17(28)13-22(18)32-25(24)31)11-15-3-1-14(2-4-15)5-10-23(29)30/h1-10,12-13,28H,11H2,(H,29,30)/b10-5+.
What are the key properties of (E)-3-[4-[[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 450.85 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 139356947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).