2-[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid

C16H19ClO4 — CID 117495625

IUPAC2-[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc(OC3CCCOC3)c(Cl)c2)CC1
InChIInChI=1S/C16H19ClO4/c17-13-8-11(16(5-6-16)9-15(18)19)3-4-14(13)21-12-2-1-7-20-10-12/h3-4,8,12H,1-2,5-7,9-10H2,(H,18,19)
InChIKeySAYMSCPXEKQVDO-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.40
Rot. Bonds5

About 2-[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid

2-[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid (PubChem CID 117495625) has the molecular formula C16H19ClO4 and a molecular weight of 310.78 g/mol. Its IUPAC name is 2-[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid
PubChem CID117495625
Molecular FormulaC16H19ClO4
Molecular Weight310.78 g/mol
Exact Mass310.10
IUPAC Name2-[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc(OC3CCCOC3)c(Cl)c2)CC1
InChIInChI=1S/C16H19ClO4/c17-13-8-11(16(5-6-16)9-15(18)19)3-4-14(13)21-12-2-1-7-20-10-12/h3-4,8,12H,1-2,5-7,9-10H2,(H,18,19)
InChIKeySAYMSCPXEKQVDO-UHFFFAOYSA-N
XLogP3.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-chloro-4-cyclobutyloxyphenyl)cyclopropyl]acetic acid
CID 117450821
[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]methanamine
CID 117452536
2-[1-[3-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid
CID 117442548
2-[1-(4-cyclopentyloxy-3-methoxyphenyl)cyclopropyl]acetic acid
CID 117469213
3-chloro-4-(oxan-3-yloxy)aniline
CID 107134076
O-[[3-chloro-4-(oxan-3-yloxy)phenyl]methyl]hydroxylamine
CID 117397789
1-(3-chloro-4-cyclopentyloxyphenyl)cyclopentane-1-carboxylic acid
CID 117493650
4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid
CID 117429756
1-[3-chloro-4-(oxan-3-yloxy)phenyl]-N-methoxymethanamine
CID 117432335
3-[3-chloro-4-(oxolan-3-yloxy)phenyl]-3-methylbutanoic acid
CID 117481244
2-[1-(3-chloro-4-fluorophenyl)cyclopropyl]acetic acid
CID 82391155
[1-[3-methoxy-4-(oxan-3-yloxy)phenyl]cyclobutyl]methanamine
CID 117470732

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid (CID 117495625) is 2-[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid is O=C(O)CC1(c2ccc(OC3CCCOC3)c(Cl)c2)CC1.
What is the InChIKey of 2-[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid?
The InChIKey is SAYMSCPXEKQVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO4/c17-13-8-11(16(5-6-16)9-15(18)19)3-4-14(13)21-12-2-1-7-20-10-12/h3-4,8,12H,1-2,5-7,9-10H2,(H,18,19).
What are the key properties of 2-[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid?
2-[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid has a molecular weight of 310.78 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 117495625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).