3-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-3-methylbutanoic acid

C16H21ClO4 — CID 117497880

IUPAC3-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-3-methylbutanoic acid
SMILESCOc1ccc(Cl)c(C(C)(C)CC(=O)O)c1OCC1CC1
InChIInChI=1S/C16H21ClO4/c1-16(2,8-13(18)19)14-11(17)6-7-12(20-3)15(14)21-9-10-4-5-10/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyHDDUNCRIJPXFFQ-UHFFFAOYSA-N
MW312.79 g/mol
LogP3.89
Rot. Bonds7

About 3-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-3-methylbutanoic acid

3-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-3-methylbutanoic acid (PubChem CID 117497880) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 3-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-3-methylbutanoic acid
PubChem CID117497880
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name3-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-3-methylbutanoic acid
SMILESCOc1ccc(Cl)c(C(C)(C)CC(=O)O)c1OCC1CC1
InChIInChI=1S/C16H21ClO4/c1-16(2,8-13(18)19)14-11(17)6-7-12(20-3)15(14)21-9-10-4-5-10/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyHDDUNCRIJPXFFQ-UHFFFAOYSA-N
XLogP3.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetic acid
CID 117458185
ethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate
CID 117497753
6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid
CID 117484659
1-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethanone
CID 117314118
3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117393930
3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117430031
[2-(cyclopropylmethoxy)-3-methoxyphenyl]methanol
CID 43560490
3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117462479
3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid
CID 117465791
2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]piperidine
CID 117476719
2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone
CID 117427475
3-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-2,2-dimethylpropanoic acid
CID 117497807

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-3-methylbutanoic acid (CID 117497880) is 3-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-3-methylbutanoic acid is COc1ccc(Cl)c(C(C)(C)CC(=O)O)c1OCC1CC1.
What is the InChIKey of 3-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-3-methylbutanoic acid?
The InChIKey is HDDUNCRIJPXFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-16(2,8-13(18)19)14-11(17)6-7-12(20-3)15(14)21-9-10-4-5-10/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,19).
What are the key properties of 3-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-3-methylbutanoic acid?
3-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-3-methylbutanoic acid has a molecular weight of 312.79 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-3-methylbutanoic acid is sourced from PubChem (CID 117497880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).