2-[4-chloro-5-[(4-ethylphenyl)methyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H31ClO5 — CID 90864009

IUPAC2-[4-chloro-5-[(4-ethylphenyl)methyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(CC2=C(Cl)C=C(C)C(C)(C3OC(CO)C(O)C(O)C3O)C2)cc1
InChIInChI=1S/C23H31ClO5/c1-4-14-5-7-15(8-6-14)10-16-11-23(3,13(2)9-17(16)24)22-21(28)20(27)19(26)18(12-25)29-22/h5-9,18-22,25-28H,4,10-12H2,1-3H3
InChIKeyVNUWDNQRLJAABH-UHFFFAOYSA-N
MW422.95 g/mol
LogP2.48
Rot. Bonds5

About 2-[4-chloro-5-[(4-ethylphenyl)methyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-chloro-5-[(4-ethylphenyl)methyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 90864009) has the molecular formula C23H31ClO5 and a molecular weight of 422.95 g/mol. Its IUPAC name is 2-[4-chloro-5-[(4-ethylphenyl)methyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-chloro-5-[(4-ethylphenyl)methyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID90864009
Molecular FormulaC23H31ClO5
Molecular Weight422.95 g/mol
Exact Mass422.19
IUPAC Name2-[4-chloro-5-[(4-ethylphenyl)methyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(CC2=C(Cl)C=C(C)C(C)(C3OC(CO)C(O)C(O)C3O)C2)cc1
InChIInChI=1S/C23H31ClO5/c1-4-14-5-7-15(8-6-14)10-16-11-23(3,13(2)9-17(16)24)22-21(28)20(27)19(26)18(12-25)29-22/h5-9,18-22,25-28H,4,10-12H2,1-3H3
InChIKeyVNUWDNQRLJAABH-UHFFFAOYSA-N
XLogP2.48
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.95
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-[(4-ethylphenyl)methyl]-2-methyl-8,15,21-trioxatricyclo[15.3.1.02,7]henicosa-4,6-dien-19-ol
CID 123180878
(3R,5S)-2-[5-[(4-ethylphenyl)methyl]-2,3-dihydrothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71057553
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45101269
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46927885
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740359
(2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53472875
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-6-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10293636
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076971
2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002423
(3R,5S)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71017732

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[(4-ethylphenyl)methyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-chloro-5-[(4-ethylphenyl)methyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 90864009) is 2-[4-chloro-5-[(4-ethylphenyl)methyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-chloro-5-[(4-ethylphenyl)methyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-chloro-5-[(4-ethylphenyl)methyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(CC2=C(Cl)C=C(C)C(C)(C3OC(CO)C(O)C(O)C3O)C2)cc1.
What is the InChIKey of 2-[4-chloro-5-[(4-ethylphenyl)methyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VNUWDNQRLJAABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClO5/c1-4-14-5-7-15(8-6-14)10-16-11-23(3,13(2)9-17(16)24)22-21(28)20(27)19(26)18(12-25)29-22/h5-9,18-22,25-28H,4,10-12H2,1-3H3.
What are the key properties of 2-[4-chloro-5-[(4-ethylphenyl)methyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-chloro-5-[(4-ethylphenyl)methyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 422.95 g/mol, XLogP of 2.48, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-[(4-ethylphenyl)methyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90864009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).