4-chloro-3-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid

C18H18ClNO3 — CID 39234276

IUPAC4-chloro-3-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2ccc(CN3CCOCC3)cc2)c1
InChIInChI=1S/C18H18ClNO3/c19-17-6-5-15(18(21)22)11-16(17)14-3-1-13(2-4-14)12-20-7-9-23-10-8-20/h1-6,11H,7-10,12H2,(H,21,22)
InChIKeyBCZADBRAWXTSCP-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.54
Rot. Bonds4

About 4-chloro-3-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid

4-chloro-3-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid (PubChem CID 39234276) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 4-chloro-3-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid
PubChem CID39234276
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name4-chloro-3-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2ccc(CN3CCOCC3)cc2)c1
InChIInChI=1S/C18H18ClNO3/c19-17-6-5-15(18(21)22)11-16(17)14-3-1-13(2-4-14)12-20-7-9-23-10-8-20/h1-6,11H,7-10,12H2,(H,21,22)
InChIKeyBCZADBRAWXTSCP-UHFFFAOYSA-N
XLogP3.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-dichlorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724256
3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid
CID 68551105
1,9-dimethyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2-oxopyrido[2,3-b]indole-6-carboxylic acid
CID 69180460
(4-chlorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724233
CID 59303659
CID 59303659
3-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117465659
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
N,N-dimethyl-4-(morpholin-4-ylmethyl)benzamide
CID 43918660
4-[4-(morpholin-4-ylmethyl)phenyl]phenol
CID 39226445
4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-(morpholin-4-ylmethyl)benzoic acid
CID 22264163
3-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117463545
N-(2,4-dichlorophenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 27825531

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid?
The IUPAC name of 4-chloro-3-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid (CID 39234276) is 4-chloro-3-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid is O=C(O)c1ccc(Cl)c(-c2ccc(CN3CCOCC3)cc2)c1.
What is the InChIKey of 4-chloro-3-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid?
The InChIKey is BCZADBRAWXTSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c19-17-6-5-15(18(21)22)11-16(17)14-3-1-13(2-4-14)12-20-7-9-23-10-8-20/h1-6,11H,7-10,12H2,(H,21,22).
What are the key properties of 4-chloro-3-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid?
4-chloro-3-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid has a molecular weight of 331.80 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid is sourced from PubChem (CID 39234276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).