2-(4-butoxy-3-chlorophenyl)acetic acid

C12H15ClO3 — CID 27380

IUPAC2-(4-butoxy-3-chlorophenyl)acetic acid
SMILESCCCCOc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C12H15ClO3/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyLXZKVRZDXPACMC-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.15
Rot. Bonds6

About 2-(4-butoxy-3-chlorophenyl)acetic acid

2-(4-butoxy-3-chlorophenyl)acetic acid (PubChem CID 27380) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 2-(4-butoxy-3-chlorophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-butoxy-3-chlorophenyl)acetic acid
PubChem CID27380
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name2-(4-butoxy-3-chlorophenyl)acetic acid
SMILESCCCCOc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C12H15ClO3/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyLXZKVRZDXPACMC-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436
2-(3-ethoxy-4-pentoxyphenyl)acetic acid
CID 7139429
2-[3-chloro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]acetic acid
CID 51057233
4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid
CID 58833566
(3-chloro-4-nonoxyphenyl)methanol
CID 63533386
O-[(4-butoxy-3-chlorophenyl)methyl]hydroxylamine
CID 13380966
2-[3-chloro-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]acetic acid
CID 110190887
2-(2-butoxy-5-methylphenyl)acetic acid
CID 82051975
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate
CID 139659897
(3-chloro-4-nonoxyphenyl)methanamine
CID 63404558
3-(3-chloro-4-ethoxyphenyl)propanoic acid
CID 82052851

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-3-chlorophenyl)acetic acid?
The IUPAC name of 2-(4-butoxy-3-chlorophenyl)acetic acid (CID 27380) is 2-(4-butoxy-3-chlorophenyl)acetic acid.
What is the SMILES notation for 2-(4-butoxy-3-chlorophenyl)acetic acid?
The canonical SMILES for 2-(4-butoxy-3-chlorophenyl)acetic acid is CCCCOc1ccc(CC(=O)O)cc1Cl.
What is the InChIKey of 2-(4-butoxy-3-chlorophenyl)acetic acid?
The InChIKey is LXZKVRZDXPACMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H,14,15).
What are the key properties of 2-(4-butoxy-3-chlorophenyl)acetic acid?
2-(4-butoxy-3-chlorophenyl)acetic acid has a molecular weight of 242.70 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-3-chlorophenyl)acetic acid is sourced from PubChem (CID 27380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).