[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methanol

C24H29ClO4 — CID 126752223

IUPAC[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methanol
SMILESC=CCOC1(c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)CCCC(CO)O1
InChIInChI=1S/C24H29ClO4/c1-3-14-28-24(13-5-6-22(17-26)29-24)20-9-12-23(25)19(16-20)15-18-7-10-21(11-8-18)27-4-2/h3,7-12,16,22,26H,1,4-6,13-15,17H2,2H3
InChIKeyPTZWJEVZDRMUKW-UHFFFAOYSA-N
MW416.95 g/mol
LogP5.25
Rot. Bonds9

About [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methanol

[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methanol (PubChem CID 126752223) has the molecular formula C24H29ClO4 and a molecular weight of 416.95 g/mol. Its IUPAC name is [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methanol.

Molecular Properties

Compound Name[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methanol
PubChem CID126752223
Molecular FormulaC24H29ClO4
Molecular Weight416.95 g/mol
Exact Mass416.18
IUPAC Name[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methanol
SMILESC=CCOC1(c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)CCCC(CO)O1
InChIInChI=1S/C24H29ClO4/c1-3-14-28-24(13-5-6-22(17-26)29-24)20-9-12-23(25)19(16-20)15-18-7-10-21(11-8-18)27-4-2/h3,7-12,16,22,26H,1,4-6,13-15,17H2,2H3
InChIKeyPTZWJEVZDRMUKW-UHFFFAOYSA-N
XLogP5.25
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.95
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
CID 123355287
(4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol
CID 145272175
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-prop-2-enoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 86729319
(2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 66584508
6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol
CID 126752020
(1S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-8-oxabicyclo[3.2.1]octane
CID 126639441
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane-3,4,5-triol
CID 67891768
(1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol
CID 126639262
(3R,4S,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6,6-bis(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 155645905
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 123655223
(1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 118458001

Frequently Asked Questions

What is the IUPAC name of [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methanol?
The IUPAC name of [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methanol (CID 126752223) is [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methanol.
What is the SMILES notation for [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methanol?
The canonical SMILES for [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methanol is C=CCOC1(c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)CCCC(CO)O1.
What is the InChIKey of [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methanol?
The InChIKey is PTZWJEVZDRMUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClO4/c1-3-14-28-24(13-5-6-22(17-26)29-24)20-9-12-23(25)19(16-20)15-18-7-10-21(11-8-18)27-4-2/h3,7-12,16,22,26H,1,4-6,13-15,17H2,2H3.
What are the key properties of [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methanol?
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methanol has a molecular weight of 416.95 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methanol is sourced from PubChem (CID 126752223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).