[(3R)-2-oxooxolan-3-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate

C17H19ClO6 — CID 7848030

IUPAC[(3R)-2-oxooxolan-3-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)O[C@@H]2CCOC2=O)cc1OC
InChIInChI=1S/C17H19ClO6/c1-3-7-22-16-12(18)9-11(10-14(16)21-2)4-5-15(19)24-13-6-8-23-17(13)20/h4-5,9-10,13H,3,6-8H2,1-2H3/b5-4+/t13-/m1/s1
InChIKeyLADNETLILABOHU-MUBLQREKSA-N
MW354.79 g/mol
LogP3.01
Rot. Bonds7

About [(3R)-2-oxooxolan-3-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate

[(3R)-2-oxooxolan-3-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate (PubChem CID 7848030) has the molecular formula C17H19ClO6 and a molecular weight of 354.79 g/mol. Its IUPAC name is [(3R)-2-oxooxolan-3-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3R)-2-oxooxolan-3-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
PubChem CID7848030
Molecular FormulaC17H19ClO6
Molecular Weight354.79 g/mol
Exact Mass354.09
IUPAC Name[(3R)-2-oxooxolan-3-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)O[C@@H]2CCOC2=O)cc1OC
InChIInChI=1S/C17H19ClO6/c1-3-7-22-16-12(18)9-11(10-14(16)21-2)4-5-15(19)24-13-6-8-23-17(13)20/h4-5,9-10,13H,3,6-8H2,1-2H3/b5-4+/t13-/m1/s1
InChIKeyLADNETLILABOHU-MUBLQREKSA-N
XLogP3.01
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7847992
(2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 4215502
3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-methyloxan-4-yl)methyl]prop-2-enamide
CID 91943862
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
CID 9487305
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 18289242
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7848063
[(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804818
3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 55978664
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683950
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7684035
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 51942883

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxooxolan-3-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate?
The IUPAC name of [(3R)-2-oxooxolan-3-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate (CID 7848030) is [(3R)-2-oxooxolan-3-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(3R)-2-oxooxolan-3-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for [(3R)-2-oxooxolan-3-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate is CCCOc1c(Cl)cc(/C=C/C(=O)O[C@@H]2CCOC2=O)cc1OC.
What is the InChIKey of [(3R)-2-oxooxolan-3-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate?
The InChIKey is LADNETLILABOHU-MUBLQREKSA-N. The full InChI is InChI=1S/C17H19ClO6/c1-3-7-22-16-12(18)9-11(10-14(16)21-2)4-5-15(19)24-13-6-8-23-17(13)20/h4-5,9-10,13H,3,6-8H2,1-2H3/b5-4+/t13-/m1/s1.
What are the key properties of [(3R)-2-oxooxolan-3-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate?
[(3R)-2-oxooxolan-3-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate has a molecular weight of 354.79 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxooxolan-3-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7848030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).