(E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one

C19H18ClNO — CID 155385815

IUPAC(E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(N2CCCC2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C19H18ClNO/c20-17-5-3-4-16(14-17)19(22)11-8-15-6-9-18(10-7-15)21-12-1-2-13-21/h3-11,14H,1-2,12-13H2/b11-8+
InChIKeyIURCXZPTXAAZTP-DHZHZOJOSA-N
MW311.81 g/mol
LogP4.84
Rot. Bonds4

About (E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one

(E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one (PubChem CID 155385815) has the molecular formula C19H18ClNO and a molecular weight of 311.81 g/mol. Its IUPAC name is (E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
PubChem CID155385815
Molecular FormulaC19H18ClNO
Molecular Weight311.81 g/mol
Exact Mass311.11
IUPAC Name(E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(N2CCCC2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C19H18ClNO/c20-17-5-3-4-16(14-17)19(22)11-8-15-6-9-18(10-7-15)21-12-1-2-13-21/h3-11,14H,1-2,12-13H2/b11-8+
InChIKeyIURCXZPTXAAZTP-DHZHZOJOSA-N
XLogP4.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 6108529
1-(3-chlorophenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 76858273
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 52771916
N,N-dimethyl-2-[3-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 60589228
(E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 155385825
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 38865159
1-(3-chlorophenyl)azonane
CID 145391535
(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-(3-piperazin-1-ylphenyl)prop-1-enyl]phenyl]prop-2-enamide
CID 25206524
3-[4-[3-(3-chlorophenyl)-3-oxoprop-1-enyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide
CID 73031043
1-(4-morpholin-4-ylphenyl)-3-[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 171481806
(E)-3-(4-aminophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84552178

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one (CID 155385815) is (E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(N2CCCC2)cc1)c1cccc(Cl)c1.
What is the InChIKey of (E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
The InChIKey is IURCXZPTXAAZTP-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H18ClNO/c20-17-5-3-4-16(14-17)19(22)11-8-15-6-9-18(10-7-15)21-12-1-2-13-21/h3-11,14H,1-2,12-13H2/b11-8+.
What are the key properties of (E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
(E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one has a molecular weight of 311.81 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 155385815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).