ethyl (4S,5R)-5-(2-chloro-6-methylphenyl)-2-phenyl-1,3-dioxolane-4-carboxylate

C19H19ClO4 — CID 144861664

IUPACethyl (4S,5R)-5-(2-chloro-6-methylphenyl)-2-phenyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@H]1OC(c2ccccc2)O[C@@H]1c1c(C)cccc1Cl
InChIInChI=1S/C19H19ClO4/c1-3-22-18(21)17-16(15-12(2)8-7-11-14(15)20)23-19(24-17)13-9-5-4-6-10-13/h4-11,16-17,19H,3H2,1-2H3/t16-,17+,19?/m1/s1
InChIKeyPBFHMGICKOBUJM-FQZXCLDYSA-N
MW346.81 g/mol
LogP4.37
Rot. Bonds4

About ethyl (4S,5R)-5-(2-chloro-6-methylphenyl)-2-phenyl-1,3-dioxolane-4-carboxylate

ethyl (4S,5R)-5-(2-chloro-6-methylphenyl)-2-phenyl-1,3-dioxolane-4-carboxylate (PubChem CID 144861664) has the molecular formula C19H19ClO4 and a molecular weight of 346.81 g/mol. Its IUPAC name is ethyl (4S,5R)-5-(2-chloro-6-methylphenyl)-2-phenyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-5-(2-chloro-6-methylphenyl)-2-phenyl-1,3-dioxolane-4-carboxylate
PubChem CID144861664
Molecular FormulaC19H19ClO4
Molecular Weight346.81 g/mol
Exact Mass346.10
IUPAC Nameethyl (4S,5R)-5-(2-chloro-6-methylphenyl)-2-phenyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@H]1OC(c2ccccc2)O[C@@H]1c1c(C)cccc1Cl
InChIInChI=1S/C19H19ClO4/c1-3-22-18(21)17-16(15-12(2)8-7-11-14(15)20)23-19(24-17)13-9-5-4-6-10-13/h4-11,16-17,19H,3H2,1-2H3/t16-,17+,19?/m1/s1
InChIKeyPBFHMGICKOBUJM-FQZXCLDYSA-N
XLogP4.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-5-(2-chloro-6-methylphenyl)-2-phenyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (4S,5R)-5-(2-chloro-6-methylphenyl)-2-phenyl-1,3-dioxolane-4-carboxylate (CID 144861664) is ethyl (4S,5R)-5-(2-chloro-6-methylphenyl)-2-phenyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-5-(2-chloro-6-methylphenyl)-2-phenyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (4S,5R)-5-(2-chloro-6-methylphenyl)-2-phenyl-1,3-dioxolane-4-carboxylate is CCOC(=O)[C@H]1OC(c2ccccc2)O[C@@H]1c1c(C)cccc1Cl.
What is the InChIKey of ethyl (4S,5R)-5-(2-chloro-6-methylphenyl)-2-phenyl-1,3-dioxolane-4-carboxylate?
The InChIKey is PBFHMGICKOBUJM-FQZXCLDYSA-N. The full InChI is InChI=1S/C19H19ClO4/c1-3-22-18(21)17-16(15-12(2)8-7-11-14(15)20)23-19(24-17)13-9-5-4-6-10-13/h4-11,16-17,19H,3H2,1-2H3/t16-,17+,19?/m1/s1.
What are the key properties of ethyl (4S,5R)-5-(2-chloro-6-methylphenyl)-2-phenyl-1,3-dioxolane-4-carboxylate?
ethyl (4S,5R)-5-(2-chloro-6-methylphenyl)-2-phenyl-1,3-dioxolane-4-carboxylate has a molecular weight of 346.81 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-5-(2-chloro-6-methylphenyl)-2-phenyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 144861664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).