(E)-3-(4-chlorophenyl)-2-[4-(2-quinolin-2-ylethyl)phenyl]prop-2-enoic acid

C26H20ClNO2 — CID 67124589

IUPAC(E)-3-(4-chlorophenyl)-2-[4-(2-quinolin-2-ylethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Cl)cc1)c1ccc(CCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C26H20ClNO2/c27-22-13-7-19(8-14-22)17-24(26(29)30)20-10-5-18(6-11-20)9-15-23-16-12-21-3-1-2-4-25(21)28-23/h1-8,10-14,16-17H,9,15H2,(H,29,30)/b24-17+
InChIKeyKZLLWAAOVFQSEX-JJIBRWJFSA-N
MW413.90 g/mol
LogP6.30
Rot. Bonds6

About (E)-3-(4-chlorophenyl)-2-[4-(2-quinolin-2-ylethyl)phenyl]prop-2-enoic acid

(E)-3-(4-chlorophenyl)-2-[4-(2-quinolin-2-ylethyl)phenyl]prop-2-enoic acid (PubChem CID 67124589) has the molecular formula C26H20ClNO2 and a molecular weight of 413.90 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-[4-(2-quinolin-2-ylethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-[4-(2-quinolin-2-ylethyl)phenyl]prop-2-enoic acid
PubChem CID67124589
Molecular FormulaC26H20ClNO2
Molecular Weight413.90 g/mol
Exact Mass413.12
IUPAC Name(E)-3-(4-chlorophenyl)-2-[4-(2-quinolin-2-ylethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Cl)cc1)c1ccc(CCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C26H20ClNO2/c27-22-13-7-19(8-14-22)17-24(26(29)30)20-10-5-18(6-11-20)9-15-23-16-12-21-3-1-2-4-25(21)28-23/h1-8,10-14,16-17H,9,15H2,(H,29,30)/b24-17+
InChIKeyKZLLWAAOVFQSEX-JJIBRWJFSA-N
XLogP6.30
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.90
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenyl)-1-[4-(2-quinolin-2-ylethyl)phenyl]ethenyl]-1,3,4-oxadiazole
CID 67124798
(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
CID 83955767
(E)-3-(4-chlorophenyl)-1-pyrrolidin-1-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 70169804
(E)-3-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
CID 54591118
N-(2-amino-2-hydroxyethyl)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
CID 123738402
3-(4-chlorophenyl)-N-(2-hydroxybutan-2-yl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
CID 67124755
(Z)-2-(4-hydroxyphenyl)-3-naphthalen-2-ylprop-2-enoic acid
CID 67704998
2-benzylidene-4-quinolin-2-ylbutanal
CID 54405790
(E)-3-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 54591732
(E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid
CID 125466600
2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
CID 54006809

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-[4-(2-quinolin-2-ylethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-[4-(2-quinolin-2-ylethyl)phenyl]prop-2-enoic acid (CID 67124589) is (E)-3-(4-chlorophenyl)-2-[4-(2-quinolin-2-ylethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-[4-(2-quinolin-2-ylethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-[4-(2-quinolin-2-ylethyl)phenyl]prop-2-enoic acid is O=C(O)/C(=C/c1ccc(Cl)cc1)c1ccc(CCc2ccc3ccccc3n2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-[4-(2-quinolin-2-ylethyl)phenyl]prop-2-enoic acid?
The InChIKey is KZLLWAAOVFQSEX-JJIBRWJFSA-N. The full InChI is InChI=1S/C26H20ClNO2/c27-22-13-7-19(8-14-22)17-24(26(29)30)20-10-5-18(6-11-20)9-15-23-16-12-21-3-1-2-4-25(21)28-23/h1-8,10-14,16-17H,9,15H2,(H,29,30)/b24-17+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-[4-(2-quinolin-2-ylethyl)phenyl]prop-2-enoic acid?
(E)-3-(4-chlorophenyl)-2-[4-(2-quinolin-2-ylethyl)phenyl]prop-2-enoic acid has a molecular weight of 413.90 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-[4-(2-quinolin-2-ylethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 67124589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).