4-[4-[(2R,4R)-4-chloropentan-2-yl]oxyphenyl]benzoic acid

C18H19ClO3 — CID 139842101

IUPAC4-[4-[(2R,4R)-4-chloropentan-2-yl]oxyphenyl]benzoic acid
SMILESC[C@H](C[C@@H](C)Cl)Oc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H19ClO3/c1-12(19)11-13(2)22-17-9-7-15(8-10-17)14-3-5-16(6-4-14)18(20)21/h3-10,12-13H,11H2,1-2H3,(H,20,21)/t12-,13-/m1/s1
InChIKeyNPMQYYZGMNGMPC-CHWSQXEVSA-N
MW318.80 g/mol
LogP4.84
Rot. Bonds6

About 4-[4-[(2R,4R)-4-chloropentan-2-yl]oxyphenyl]benzoic acid

4-[4-[(2R,4R)-4-chloropentan-2-yl]oxyphenyl]benzoic acid (PubChem CID 139842101) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is 4-[4-[(2R,4R)-4-chloropentan-2-yl]oxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2R,4R)-4-chloropentan-2-yl]oxyphenyl]benzoic acid
PubChem CID139842101
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Name4-[4-[(2R,4R)-4-chloropentan-2-yl]oxyphenyl]benzoic acid
SMILESC[C@H](C[C@@H](C)Cl)Oc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H19ClO3/c1-12(19)11-13(2)22-17-9-7-15(8-10-17)14-3-5-16(6-4-14)18(20)21/h3-10,12-13H,11H2,1-2H3,(H,20,21)/t12-,13-/m1/s1
InChIKeyNPMQYYZGMNGMPC-CHWSQXEVSA-N
XLogP4.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-yloxybenzoic acid
CID 5132695
4-(4,4-dimethylpentan-2-yloxy)benzoic acid
CID 144989125
4-hexan-2-yloxybenzoic acid
CID 19593666
4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid
CID 57212078
4-(4-methoxycarbonyloxyphenyl)benzoic acid
CID 18328408
4-but-3-yn-2-yloxybenzoic acid
CID 106794632
4-[(1S)-1-phenylethoxy]benzoic acid
CID 28604848
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
(2S)-2-(4-phenylphenoxy)propan-1-ol
CID 57166864
4-[4-[(2R,3R)-2,3-dimethoxybutoxy]phenyl]benzoic acid
CID 70399630
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 40895940

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R,4R)-4-chloropentan-2-yl]oxyphenyl]benzoic acid?
The IUPAC name of 4-[4-[(2R,4R)-4-chloropentan-2-yl]oxyphenyl]benzoic acid (CID 139842101) is 4-[4-[(2R,4R)-4-chloropentan-2-yl]oxyphenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(2R,4R)-4-chloropentan-2-yl]oxyphenyl]benzoic acid?
The canonical SMILES for 4-[4-[(2R,4R)-4-chloropentan-2-yl]oxyphenyl]benzoic acid is C[C@H](C[C@@H](C)Cl)Oc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[(2R,4R)-4-chloropentan-2-yl]oxyphenyl]benzoic acid?
The InChIKey is NPMQYYZGMNGMPC-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H19ClO3/c1-12(19)11-13(2)22-17-9-7-15(8-10-17)14-3-5-16(6-4-14)18(20)21/h3-10,12-13H,11H2,1-2H3,(H,20,21)/t12-,13-/m1/s1.
What are the key properties of 4-[4-[(2R,4R)-4-chloropentan-2-yl]oxyphenyl]benzoic acid?
4-[4-[(2R,4R)-4-chloropentan-2-yl]oxyphenyl]benzoic acid has a molecular weight of 318.80 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R,4R)-4-chloropentan-2-yl]oxyphenyl]benzoic acid is sourced from PubChem (CID 139842101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).