(E)-3-(4-chlorophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride

C20H21Cl2NO2 — CID 68820584

IUPAC(E)-3-(4-chlorophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C(/c1ccc(Cl)cc1)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C20H20ClNO2.ClH/c21-18-9-7-17(8-10-18)19(13-20(23)24)16-5-3-15(4-6-16)14-22-11-1-2-12-22;/h3-10,13H,1-2,11-12,14H2,(H,23,24);1H/b19-13+;
InChIKeyQIQMMSXFNDMYLT-XTWSRORZSA-N
MW378.30 g/mol
LogP4.87
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride

(E)-3-(4-chlorophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride (PubChem CID 68820584) has the molecular formula C20H21Cl2NO2 and a molecular weight of 378.30 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
PubChem CID68820584
Molecular FormulaC20H21Cl2NO2
Molecular Weight378.30 g/mol
Exact Mass377.09
IUPAC Name(E)-3-(4-chlorophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C(/c1ccc(Cl)cc1)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C20H20ClNO2.ClH/c21-18-9-7-17(8-10-18)19(13-20(23)24)16-5-3-15(4-6-16)14-22-11-1-2-12-22;/h3-10,13H,1-2,11-12,14H2,(H,23,24);1H/b19-13+;
InChIKeyQIQMMSXFNDMYLT-XTWSRORZSA-N
XLogP4.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 94773934
(Z)-1-(1-benzylpiperidin-3-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-en-1-one
CID 10736952
(4-chloro-2-fluorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24724364
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 163326469
(3S)-N-benzhydryl-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 92851206
(4-chlorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724233
4-(4-chlorophenyl)-N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]benzamide
CID 11743571
(4-fluorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24724346
(2-chlorophenyl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24724302
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119838966
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride
CID 18919932
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-(4-chlorophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride (CID 68820584) is (E)-3-(4-chlorophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-(4-chlorophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride is Cl.O=C(O)/C=C(/c1ccc(Cl)cc1)c1ccc(CN2CCCC2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
The InChIKey is QIQMMSXFNDMYLT-XTWSRORZSA-N. The full InChI is InChI=1S/C20H20ClNO2.ClH/c21-18-9-7-17(8-10-18)19(13-20(23)24)16-5-3-15(4-6-16)14-22-11-1-2-12-22;/h3-10,13H,1-2,11-12,14H2,(H,23,24);1H/b19-13+;.
What are the key properties of (E)-3-(4-chlorophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
(E)-3-(4-chlorophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride has a molecular weight of 378.30 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 68820584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).