benzyl 2-[4-(3-chlorophenyl)phenyl]butanoate;hydrochloride

C23H22Cl2O2 — CID 141436157

IUPACbenzyl 2-[4-(3-chlorophenyl)phenyl]butanoate;hydrochloride
SMILESCCC(C(=O)OCc1ccccc1)c1ccc(-c2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C23H21ClO2.ClH/c1-2-22(23(25)26-16-17-7-4-3-5-8-17)19-13-11-18(12-14-19)20-9-6-10-21(24)15-20;/h3-15,22H,2,16H2,1H3;1H
InChIKeyCLXCOOFNMQRPIS-UHFFFAOYSA-N
MW401.33 g/mol
LogP6.67
Rot. Bonds6

About benzyl 2-[4-(3-chlorophenyl)phenyl]butanoate;hydrochloride

benzyl 2-[4-(3-chlorophenyl)phenyl]butanoate;hydrochloride (PubChem CID 141436157) has the molecular formula C23H22Cl2O2 and a molecular weight of 401.33 g/mol. Its IUPAC name is benzyl 2-[4-(3-chlorophenyl)phenyl]butanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 2-[4-(3-chlorophenyl)phenyl]butanoate;hydrochloride
PubChem CID141436157
Molecular FormulaC23H22Cl2O2
Molecular Weight401.33 g/mol
Exact Mass400.10
IUPAC Namebenzyl 2-[4-(3-chlorophenyl)phenyl]butanoate;hydrochloride
SMILESCCC(C(=O)OCc1ccccc1)c1ccc(-c2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C23H21ClO2.ClH/c1-2-22(23(25)26-16-17-7-4-3-5-8-17)19-13-11-18(12-14-19)20-9-6-10-21(24)15-20;/h3-15,22H,2,16H2,1H3;1H
InChIKeyCLXCOOFNMQRPIS-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.33
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(dimethylamino)ethyl 2-(4-phenylphenyl)butanoate;hydrochloride
CID 117068940
benzhydryl (2R)-2-(3-chlorophenyl)butanoate
CID 25198719
2-amino-2-[4-(3-chlorophenyl)phenyl]acetic acid
CID 77129538
benzyl 2-amino-3-(2-chloro-4-phenylphenyl)propanoate
CID 174690151
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 58280549
ethyl 2-[4-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]butanoate
CID 144533313
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811648
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
benzyl (2S)-2-(4-phenylphenoxy)butanoate
CID 7672716
(2S)-2-(4-phenylphenyl)butanoate
CID 86294889
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
(3-phenylphenyl)methyl propanoate
CID 67574989

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(3-chlorophenyl)phenyl]butanoate;hydrochloride?
The IUPAC name of benzyl 2-[4-(3-chlorophenyl)phenyl]butanoate;hydrochloride (CID 141436157) is benzyl 2-[4-(3-chlorophenyl)phenyl]butanoate;hydrochloride.
What is the SMILES notation for benzyl 2-[4-(3-chlorophenyl)phenyl]butanoate;hydrochloride?
The canonical SMILES for benzyl 2-[4-(3-chlorophenyl)phenyl]butanoate;hydrochloride is CCC(C(=O)OCc1ccccc1)c1ccc(-c2cccc(Cl)c2)cc1.Cl.
What is the InChIKey of benzyl 2-[4-(3-chlorophenyl)phenyl]butanoate;hydrochloride?
The InChIKey is CLXCOOFNMQRPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO2.ClH/c1-2-22(23(25)26-16-17-7-4-3-5-8-17)19-13-11-18(12-14-19)20-9-6-10-21(24)15-20;/h3-15,22H,2,16H2,1H3;1H.
What are the key properties of benzyl 2-[4-(3-chlorophenyl)phenyl]butanoate;hydrochloride?
benzyl 2-[4-(3-chlorophenyl)phenyl]butanoate;hydrochloride has a molecular weight of 401.33 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(3-chlorophenyl)phenyl]butanoate;hydrochloride is sourced from PubChem (CID 141436157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).