2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-3-ethyl-6-methyloxan-4-ol

C23H25ClO2 — CID 123972160

IUPAC2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-3-ethyl-6-methyloxan-4-ol
SMILESC#Cc1ccc(Cc2cc(C3OC(C)CC(O)C3CC)ccc2Cl)cc1
InChIInChI=1S/C23H25ClO2/c1-4-16-6-8-17(9-7-16)13-19-14-18(10-11-21(19)24)23-20(5-2)22(25)12-15(3)26-23/h1,6-11,14-15,20,22-23,25H,5,12-13H2,2-3H3
InChIKeyAGMFAUYDQGMFQD-UHFFFAOYSA-N
MW368.90 g/mol
LogP5.15
Rot. Bonds4

About 2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-3-ethyl-6-methyloxan-4-ol

2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-3-ethyl-6-methyloxan-4-ol (PubChem CID 123972160) has the molecular formula C23H25ClO2 and a molecular weight of 368.90 g/mol. Its IUPAC name is 2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-3-ethyl-6-methyloxan-4-ol.

Molecular Properties

Compound Name2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-3-ethyl-6-methyloxan-4-ol
PubChem CID123972160
Molecular FormulaC23H25ClO2
Molecular Weight368.90 g/mol
Exact Mass368.15
IUPAC Name2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-3-ethyl-6-methyloxan-4-ol
SMILESC#Cc1ccc(Cc2cc(C3OC(C)CC(O)C3CC)ccc2Cl)cc1
InChIInChI=1S/C23H25ClO2/c1-4-16-6-8-17(9-7-16)13-19-14-18(10-11-21(19)24)23-20(5-2)22(25)12-15(3)26-23/h1,6-11,14-15,20,22-23,25H,5,12-13H2,2-3H3
InChIKeyAGMFAUYDQGMFQD-UHFFFAOYSA-N
XLogP5.15
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.90
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726294
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3-ethyl-5-methoxy-6-methyloxan-4-ol
CID 118457954
acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
CID 145480632
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11697415
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
(4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene
CID 143898482
(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane
CID 143602313
(2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol
CID 126735493
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(3R,5S,6R)-2-[4-chloro-3-[[4-(3-methoxyprop-1-ynyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143242989
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
CID 67891754
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267184

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-3-ethyl-6-methyloxan-4-ol?
The IUPAC name of 2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-3-ethyl-6-methyloxan-4-ol (CID 123972160) is 2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-3-ethyl-6-methyloxan-4-ol.
What is the SMILES notation for 2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-3-ethyl-6-methyloxan-4-ol?
The canonical SMILES for 2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-3-ethyl-6-methyloxan-4-ol is C#Cc1ccc(Cc2cc(C3OC(C)CC(O)C3CC)ccc2Cl)cc1.
What is the InChIKey of 2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-3-ethyl-6-methyloxan-4-ol?
The InChIKey is AGMFAUYDQGMFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO2/c1-4-16-6-8-17(9-7-16)13-19-14-18(10-11-21(19)24)23-20(5-2)22(25)12-15(3)26-23/h1,6-11,14-15,20,22-23,25H,5,12-13H2,2-3H3.
What are the key properties of 2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-3-ethyl-6-methyloxan-4-ol?
2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-3-ethyl-6-methyloxan-4-ol has a molecular weight of 368.90 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-3-ethyl-6-methyloxan-4-ol is sourced from PubChem (CID 123972160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).