2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-(3,3-difluoro-1-hydroxybutan-2-yl)oxyethane-1,1-diol

C21H25ClF2O4 — CID 143847525

IUPAC2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-(3,3-difluoro-1-hydroxybutan-2-yl)oxyethane-1,1-diol
SMILESCCc1ccc(Cc2cc(C(OC(CO)C(C)(F)F)C(O)O)ccc2Cl)cc1
InChIInChI=1S/C21H25ClF2O4/c1-3-13-4-6-14(7-5-13)10-16-11-15(8-9-17(16)22)19(20(26)27)28-18(12-25)21(2,23)24/h4-9,11,18-20,25-27H,3,10,12H2,1-2H3
InChIKeyGVDNZJPPJSZAQY-UHFFFAOYSA-N
MW414.88 g/mol
LogP3.88
Rot. Bonds9

About 2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-(3,3-difluoro-1-hydroxybutan-2-yl)oxyethane-1,1-diol

2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-(3,3-difluoro-1-hydroxybutan-2-yl)oxyethane-1,1-diol (PubChem CID 143847525) has the molecular formula C21H25ClF2O4 and a molecular weight of 414.88 g/mol. Its IUPAC name is 2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-(3,3-difluoro-1-hydroxybutan-2-yl)oxyethane-1,1-diol.

Molecular Properties

Compound Name2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-(3,3-difluoro-1-hydroxybutan-2-yl)oxyethane-1,1-diol
PubChem CID143847525
Molecular FormulaC21H25ClF2O4
Molecular Weight414.88 g/mol
Exact Mass414.14
IUPAC Name2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-(3,3-difluoro-1-hydroxybutan-2-yl)oxyethane-1,1-diol
SMILESCCc1ccc(Cc2cc(C(OC(CO)C(C)(F)F)C(O)O)ccc2Cl)cc1
InChIInChI=1S/C21H25ClF2O4/c1-3-13-4-6-14(7-5-13)10-16-11-15(8-9-17(16)22)19(20(26)27)28-18(12-25)21(2,23)24/h4-9,11,18-20,25-27H,3,10,12H2,1-2H3
InChIKeyGVDNZJPPJSZAQY-UHFFFAOYSA-N
XLogP3.88
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.88
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-(3,3-difluoro-1-hydroxybutan-2-yl)oxyethane-1,1-diol?
The IUPAC name of 2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-(3,3-difluoro-1-hydroxybutan-2-yl)oxyethane-1,1-diol (CID 143847525) is 2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-(3,3-difluoro-1-hydroxybutan-2-yl)oxyethane-1,1-diol.
What is the SMILES notation for 2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-(3,3-difluoro-1-hydroxybutan-2-yl)oxyethane-1,1-diol?
The canonical SMILES for 2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-(3,3-difluoro-1-hydroxybutan-2-yl)oxyethane-1,1-diol is CCc1ccc(Cc2cc(C(OC(CO)C(C)(F)F)C(O)O)ccc2Cl)cc1.
What is the InChIKey of 2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-(3,3-difluoro-1-hydroxybutan-2-yl)oxyethane-1,1-diol?
The InChIKey is GVDNZJPPJSZAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2O4/c1-3-13-4-6-14(7-5-13)10-16-11-15(8-9-17(16)22)19(20(26)27)28-18(12-25)21(2,23)24/h4-9,11,18-20,25-27H,3,10,12H2,1-2H3.
What are the key properties of 2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-(3,3-difluoro-1-hydroxybutan-2-yl)oxyethane-1,1-diol?
2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-(3,3-difluoro-1-hydroxybutan-2-yl)oxyethane-1,1-diol has a molecular weight of 414.88 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-(3,3-difluoro-1-hydroxybutan-2-yl)oxyethane-1,1-diol is sourced from PubChem (CID 143847525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).