3-chloro-4-phenylmethoxybenzoic acid;hydrochloride

C14H12Cl2O3 — CID 67898851

IUPAC3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C14H11ClO3.ClH/c15-12-8-11(14(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10;/h1-8H,9H2,(H,16,17);1H
InChIKeyJBAQYOIXEXQDFL-UHFFFAOYSA-N
MW299.15 g/mol
LogP4.04
Rot. Bonds4

About 3-chloro-4-phenylmethoxybenzoic acid;hydrochloride

3-chloro-4-phenylmethoxybenzoic acid;hydrochloride (PubChem CID 67898851) has the molecular formula C14H12Cl2O3 and a molecular weight of 299.15 g/mol. Its IUPAC name is 3-chloro-4-phenylmethoxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
PubChem CID67898851
Molecular FormulaC14H12Cl2O3
Molecular Weight299.15 g/mol
Exact Mass298.02
IUPAC Name3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C14H11ClO3.ClH/c15-12-8-11(14(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10;/h1-8H,9H2,(H,16,17);1H
InChIKeyJBAQYOIXEXQDFL-UHFFFAOYSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-carbamoylphenyl)methoxy]-3-chlorobenzoic acid
CID 60711874
3-amino-1-(3-chloro-4-phenylmethoxyphenyl)propan-1-one
CID 117468024
(3-chloro-4-phenylmethoxyphenyl)-cyclopropylmethanone
CID 82550709
3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid
CID 60711872
4-chloro-3-(2-phenylmethoxyphenyl)benzoic acid
CID 53228674
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid
CID 62669913
3-(hydroxymethyl)-4-phenylmethoxybenzoic acid
CID 90442233
3-chloro-N'-hydroxy-4-phenylmethoxybenzenecarboximidamide
CID 76899274
3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid
CID 45286796
3-chloro-4-[2-oxo-2-(2-phenylethylamino)ethoxy]benzoic acid
CID 45418647
3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 60651653

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-phenylmethoxybenzoic acid;hydrochloride?
The IUPAC name of 3-chloro-4-phenylmethoxybenzoic acid;hydrochloride (CID 67898851) is 3-chloro-4-phenylmethoxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-chloro-4-phenylmethoxybenzoic acid;hydrochloride?
The canonical SMILES for 3-chloro-4-phenylmethoxybenzoic acid;hydrochloride is Cl.O=C(O)c1ccc(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-phenylmethoxybenzoic acid;hydrochloride?
The InChIKey is JBAQYOIXEXQDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO3.ClH/c15-12-8-11(14(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10;/h1-8H,9H2,(H,16,17);1H.
What are the key properties of 3-chloro-4-phenylmethoxybenzoic acid;hydrochloride?
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride has a molecular weight of 299.15 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-phenylmethoxybenzoic acid;hydrochloride is sourced from PubChem (CID 67898851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).