3-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-2,2-dimethylpropanoic acid

C16H21ClO4 — CID 117497807

IUPAC3-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-2,2-dimethylpropanoic acid
SMILESCOc1c(Cl)cc(CC(C)(C)C(=O)O)cc1OCC1CC1
InChIInChI=1S/C16H21ClO4/c1-16(2,15(18)19)8-11-6-12(17)14(20-3)13(7-11)21-9-10-4-5-10/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyYIRYPGRIIKYQHU-UHFFFAOYSA-N
MW312.79 g/mol
LogP3.79
Rot. Bonds7

About 3-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-2,2-dimethylpropanoic acid

3-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-2,2-dimethylpropanoic acid (PubChem CID 117497807) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 3-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-2,2-dimethylpropanoic acid
PubChem CID117497807
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name3-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-2,2-dimethylpropanoic acid
SMILESCOc1c(Cl)cc(CC(C)(C)C(=O)O)cc1OCC1CC1
InChIInChI=1S/C16H21ClO4/c1-16(2,15(18)19)8-11-6-12(17)14(20-3)13(7-11)21-9-10-4-5-10/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyYIRYPGRIIKYQHU-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]propanoic acid
CID 117458340
2-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-N-methylethanamine
CID 117428032
2-[[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]piperidine
CID 117494502
3-[[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]piperidine
CID 117494517
N-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 63062164
3-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117453769
3-(3-chloro-4-cyclobutyloxyphenyl)-2,2-dimethylpropanoic acid
CID 117454433
3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid
CID 117487561
[3-chloro-4-(cyclopentylmethoxy)-5-methoxyphenyl]methanol
CID 61343380
3-(cyclopropylmethoxy)-4,5-dimethoxyaniline
CID 89149885
1-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]cyclopentan-1-amine
CID 117476556
1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117473987

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-2,2-dimethylpropanoic acid (CID 117497807) is 3-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-2,2-dimethylpropanoic acid is COc1c(Cl)cc(CC(C)(C)C(=O)O)cc1OCC1CC1.
What is the InChIKey of 3-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is YIRYPGRIIKYQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-16(2,15(18)19)8-11-6-12(17)14(20-3)13(7-11)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-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-2,2-dimethylpropanoic acid?
3-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 312.79 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117497807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).