(E)-3-[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid

C16H19ClO4 — CID 115957079

IUPAC(E)-3-[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid
SMILESCOC1CCCC(Oc2c(Cl)cccc2/C=C/C(=O)O)C1
InChIInChI=1S/C16H19ClO4/c1-20-12-5-3-6-13(10-12)21-16-11(8-9-15(18)19)4-2-7-14(16)17/h2,4,7-9,12-13H,3,5-6,10H2,1H3,(H,18,19)/b9-8+
InChIKeyQFVLURYEBCGIAV-CMDGGOBGSA-N
MW310.78 g/mol
LogP3.77
Rot. Bonds5

About (E)-3-[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid

(E)-3-[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid (PubChem CID 115957079) has the molecular formula C16H19ClO4 and a molecular weight of 310.78 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid
PubChem CID115957079
Molecular FormulaC16H19ClO4
Molecular Weight310.78 g/mol
Exact Mass310.10
IUPAC Name(E)-3-[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid
SMILESCOC1CCCC(Oc2c(Cl)cccc2/C=C/C(=O)O)C1
InChIInChI=1S/C16H19ClO4/c1-20-12-5-3-6-13(10-12)21-16-11(8-9-15(18)19)4-2-7-14(16)17/h2,4,7-9,12-13H,3,5-6,10H2,1H3,(H,18,19)/b9-8+
InChIKeyQFVLURYEBCGIAV-CMDGGOBGSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-bromo-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid
CID 77020391
[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]methanol
CID 112612756
(E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid
CID 115957093
3-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 61392069
(E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid
CID 82928444
(E)-3-(2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 29017962
(E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid
CID 106929952
(E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid
CID 112614322
(E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid
CID 115957179
3-(3-chloro-2-formylphenyl)prop-2-enoic acid
CID 169460426
(E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 112614349
(E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 112614363

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid (CID 115957079) is (E)-3-[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid is COC1CCCC(Oc2c(Cl)cccc2/C=C/C(=O)O)C1.
What is the InChIKey of (E)-3-[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid?
The InChIKey is QFVLURYEBCGIAV-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H19ClO4/c1-20-12-5-3-6-13(10-12)21-16-11(8-9-15(18)19)4-2-7-14(16)17/h2,4,7-9,12-13H,3,5-6,10H2,1H3,(H,18,19)/b9-8+.
What are the key properties of (E)-3-[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid?
(E)-3-[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid has a molecular weight of 310.78 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 115957079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).