2-[3-[[7-(chloromethyl)-5-phenylnaphthalen-2-yl]oxymethyl]phenyl]oxan-4-ol

C29H27ClO3 — CID 67821951

IUPAC2-[3-[[7-(chloromethyl)-5-phenylnaphthalen-2-yl]oxymethyl]phenyl]oxan-4-ol
SMILESOC1CCOC(c2cccc(COc3ccc4c(-c5ccccc5)cc(CCl)cc4c3)c2)C1
InChIInChI=1S/C29H27ClO3/c30-18-21-14-24-16-26(9-10-27(24)28(15-21)22-6-2-1-3-7-22)33-19-20-5-4-8-23(13-20)29-17-25(31)11-12-32-29/h1-10,13-16,25,29,31H,11-12,17-19H2
InChIKeyIDXPVKIOMHKXNM-UHFFFAOYSA-N
MW458.99 g/mol
LogP7.04
Rot. Bonds6

About 2-[3-[[7-(chloromethyl)-5-phenylnaphthalen-2-yl]oxymethyl]phenyl]oxan-4-ol

2-[3-[[7-(chloromethyl)-5-phenylnaphthalen-2-yl]oxymethyl]phenyl]oxan-4-ol (PubChem CID 67821951) has the molecular formula C29H27ClO3 and a molecular weight of 458.99 g/mol. Its IUPAC name is 2-[3-[[7-(chloromethyl)-5-phenylnaphthalen-2-yl]oxymethyl]phenyl]oxan-4-ol.

Molecular Properties

Compound Name2-[3-[[7-(chloromethyl)-5-phenylnaphthalen-2-yl]oxymethyl]phenyl]oxan-4-ol
PubChem CID67821951
Molecular FormulaC29H27ClO3
Molecular Weight458.99 g/mol
Exact Mass458.16
IUPAC Name2-[3-[[7-(chloromethyl)-5-phenylnaphthalen-2-yl]oxymethyl]phenyl]oxan-4-ol
SMILESOC1CCOC(c2cccc(COc3ccc4c(-c5ccccc5)cc(CCl)cc4c3)c2)C1
InChIInChI=1S/C29H27ClO3/c30-18-21-14-24-16-26(9-10-27(24)28(15-21)22-6-2-1-3-7-22)33-19-20-5-4-8-23(13-20)29-17-25(31)11-12-32-29/h1-10,13-16,25,29,31H,11-12,17-19H2
InChIKeyIDXPVKIOMHKXNM-UHFFFAOYSA-N
XLogP7.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(5-phenylnaphthalen-2-yl)oxymethyl]phenyl]oxan-4-ol
CID 19027138
4-(4-chlorophenyl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid
CID 19103246
4-(furan-2-yl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid
CID 19930231
methyl 7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]-4-(2-methyltetrazol-5-yl)naphthalene-2-carboxylate
CID 19027192
(2S,4S)-2-phenyloxan-4-ol
CID 67658519
4-[3-[(6-ethyl-8-phenylnaphthalen-2-yl)oxymethyl]phenyl]oxan-4-ol
CID 10527001
4-phenyl-7-[(2,3,6-trichlorophenyl)methoxy]naphthalene-2-carboxylic acid
CID 59590480
2-phenyl-5-phenylmethoxyphenol
CID 123808909
1-(chloromethyl)-3-phenylmethoxybenzene
CID 13173490
(1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 101036078
(3R,4S)-4-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-ol
CID 132544352
4-(4-phenylmethoxyphenyl)cyclohexan-1-ol
CID 19602799

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[7-(chloromethyl)-5-phenylnaphthalen-2-yl]oxymethyl]phenyl]oxan-4-ol?
The IUPAC name of 2-[3-[[7-(chloromethyl)-5-phenylnaphthalen-2-yl]oxymethyl]phenyl]oxan-4-ol (CID 67821951) is 2-[3-[[7-(chloromethyl)-5-phenylnaphthalen-2-yl]oxymethyl]phenyl]oxan-4-ol.
What is the SMILES notation for 2-[3-[[7-(chloromethyl)-5-phenylnaphthalen-2-yl]oxymethyl]phenyl]oxan-4-ol?
The canonical SMILES for 2-[3-[[7-(chloromethyl)-5-phenylnaphthalen-2-yl]oxymethyl]phenyl]oxan-4-ol is OC1CCOC(c2cccc(COc3ccc4c(-c5ccccc5)cc(CCl)cc4c3)c2)C1.
What is the InChIKey of 2-[3-[[7-(chloromethyl)-5-phenylnaphthalen-2-yl]oxymethyl]phenyl]oxan-4-ol?
The InChIKey is IDXPVKIOMHKXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClO3/c30-18-21-14-24-16-26(9-10-27(24)28(15-21)22-6-2-1-3-7-22)33-19-20-5-4-8-23(13-20)29-17-25(31)11-12-32-29/h1-10,13-16,25,29,31H,11-12,17-19H2.
What are the key properties of 2-[3-[[7-(chloromethyl)-5-phenylnaphthalen-2-yl]oxymethyl]phenyl]oxan-4-ol?
2-[3-[[7-(chloromethyl)-5-phenylnaphthalen-2-yl]oxymethyl]phenyl]oxan-4-ol has a molecular weight of 458.99 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[7-(chloromethyl)-5-phenylnaphthalen-2-yl]oxymethyl]phenyl]oxan-4-ol is sourced from PubChem (CID 67821951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).