6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyl-2-(phenylmethoxymethyl)oxane

C30H33ClF2O3 — CID 58178468

IUPAC6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyl-2-(phenylmethoxymethyl)oxane
SMILESCCOc1ccc(Cc2cc(C3OC(COCc4ccccc4)C(F)(F)C(C)C3C)ccc2Cl)cc1
InChIInChI=1S/C30H33ClF2O3/c1-4-35-26-13-10-22(11-14-26)16-25-17-24(12-15-27(25)31)29-20(2)21(3)30(32,33)28(36-29)19-34-18-23-8-6-5-7-9-23/h5-15,17,20-21,28-29H,4,16,18-19H2,1-3H3
InChIKeyOEAJJFPRWCPWAP-UHFFFAOYSA-N
MW515.04 g/mol
LogP7.89
Rot. Bonds9

About 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyl-2-(phenylmethoxymethyl)oxane

6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyl-2-(phenylmethoxymethyl)oxane (PubChem CID 58178468) has the molecular formula C30H33ClF2O3 and a molecular weight of 515.04 g/mol. Its IUPAC name is 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyl-2-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyl-2-(phenylmethoxymethyl)oxane
PubChem CID58178468
Molecular FormulaC30H33ClF2O3
Molecular Weight515.04 g/mol
Exact Mass514.21
IUPAC Name6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyl-2-(phenylmethoxymethyl)oxane
SMILESCCOc1ccc(Cc2cc(C3OC(COCc4ccccc4)C(F)(F)C(C)C3C)ccc2Cl)cc1
InChIInChI=1S/C30H33ClF2O3/c1-4-35-26-13-10-22(11-14-26)16-25-17-24(12-15-27(25)31)29-20(2)21(3)30(32,33)28(36-29)19-34-18-23-8-6-5-7-9-23/h5-15,17,20-21,28-29H,4,16,18-19H2,1-3H3
InChIKeyOEAJJFPRWCPWAP-UHFFFAOYSA-N
XLogP7.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.04
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyl-2-(phenylmethoxymethyl)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one
CID 145042215
[(3S,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 52914724
acetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane
CID 144637105
(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 145042222
1-chloro-4-[(3E,5R)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethylidene)cyclohexyl]-2-[(4-ethoxyphenyl)methyl]benzene
CID 126714878
(1R,4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-5,7-dimethyl-2-oxabicyclo[4.1.0]heptan-4-ol
CID 144637136
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane
CID 143602313
(1R,3S,4R,5S,6R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methoxy-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane
CID 141431951
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
[(2S,3R,4S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-6-yl]methanol
CID 141431949
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyl-2-(phenylmethoxymethyl)oxane?
The IUPAC name of 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyl-2-(phenylmethoxymethyl)oxane (CID 58178468) is 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyl-2-(phenylmethoxymethyl)oxane.
What is the SMILES notation for 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyl-2-(phenylmethoxymethyl)oxane?
The canonical SMILES for 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyl-2-(phenylmethoxymethyl)oxane is CCOc1ccc(Cc2cc(C3OC(COCc4ccccc4)C(F)(F)C(C)C3C)ccc2Cl)cc1.
What is the InChIKey of 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyl-2-(phenylmethoxymethyl)oxane?
The InChIKey is OEAJJFPRWCPWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2O3/c1-4-35-26-13-10-22(11-14-26)16-25-17-24(12-15-27(25)31)29-20(2)21(3)30(32,33)28(36-29)19-34-18-23-8-6-5-7-9-23/h5-15,17,20-21,28-29H,4,16,18-19H2,1-3H3.
What are the key properties of 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyl-2-(phenylmethoxymethyl)oxane?
6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyl-2-(phenylmethoxymethyl)oxane has a molecular weight of 515.04 g/mol, XLogP of 7.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyl-2-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 58178468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).