1-[(4-chlorophenyl)-phenylmethoxy]-3-[2-[5-(2-hydroxyethoxy)naphthalen-1-yl]ethylsulfanyl]propan-2-ol

C30H31ClO4S — CID 15453056

IUPAC1-[(4-chlorophenyl)-phenylmethoxy]-3-[2-[5-(2-hydroxyethoxy)naphthalen-1-yl]ethylsulfanyl]propan-2-ol
SMILESOCCOc1cccc2c(CCSCC(O)COC(c3ccccc3)c3ccc(Cl)cc3)cccc12
InChIInChI=1S/C30H31ClO4S/c31-25-14-12-24(13-15-25)30(23-6-2-1-3-7-23)35-20-26(33)21-36-19-16-22-8-4-10-28-27(22)9-5-11-29(28)34-18-17-32/h1-15,26,30,32-33H,16-21H2
InChIKeyHJVQDZCAAIGGCI-UHFFFAOYSA-N
MW523.09 g/mol
LogP6.31
Rot. Bonds13

About 1-[(4-chlorophenyl)-phenylmethoxy]-3-[2-[5-(2-hydroxyethoxy)naphthalen-1-yl]ethylsulfanyl]propan-2-ol

1-[(4-chlorophenyl)-phenylmethoxy]-3-[2-[5-(2-hydroxyethoxy)naphthalen-1-yl]ethylsulfanyl]propan-2-ol (PubChem CID 15453056) has the molecular formula C30H31ClO4S and a molecular weight of 523.09 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-phenylmethoxy]-3-[2-[5-(2-hydroxyethoxy)naphthalen-1-yl]ethylsulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-phenylmethoxy]-3-[2-[5-(2-hydroxyethoxy)naphthalen-1-yl]ethylsulfanyl]propan-2-ol
PubChem CID15453056
Molecular FormulaC30H31ClO4S
Molecular Weight523.09 g/mol
Exact Mass522.16
IUPAC Name1-[(4-chlorophenyl)-phenylmethoxy]-3-[2-[5-(2-hydroxyethoxy)naphthalen-1-yl]ethylsulfanyl]propan-2-ol
SMILESOCCOc1cccc2c(CCSCC(O)COC(c3ccccc3)c3ccc(Cl)cc3)cccc12
InChIInChI=1S/C30H31ClO4S/c31-25-14-12-24(13-15-25)30(23-6-2-1-3-7-23)35-20-26(33)21-36-19-16-22-8-4-10-28-27(22)9-5-11-29(28)34-18-17-32/h1-15,26,30,32-33H,16-21H2
InChIKeyHJVQDZCAAIGGCI-UHFFFAOYSA-N
XLogP6.31
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.09
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-phenylmethoxy]-3-[2-[5-(2-hydroxyethoxy)naphthalen-1-yl]ethylsulfanyl]propan-2-ol?
The IUPAC name of 1-[(4-chlorophenyl)-phenylmethoxy]-3-[2-[5-(2-hydroxyethoxy)naphthalen-1-yl]ethylsulfanyl]propan-2-ol (CID 15453056) is 1-[(4-chlorophenyl)-phenylmethoxy]-3-[2-[5-(2-hydroxyethoxy)naphthalen-1-yl]ethylsulfanyl]propan-2-ol.
What is the SMILES notation for 1-[(4-chlorophenyl)-phenylmethoxy]-3-[2-[5-(2-hydroxyethoxy)naphthalen-1-yl]ethylsulfanyl]propan-2-ol?
The canonical SMILES for 1-[(4-chlorophenyl)-phenylmethoxy]-3-[2-[5-(2-hydroxyethoxy)naphthalen-1-yl]ethylsulfanyl]propan-2-ol is OCCOc1cccc2c(CCSCC(O)COC(c3ccccc3)c3ccc(Cl)cc3)cccc12.
What is the InChIKey of 1-[(4-chlorophenyl)-phenylmethoxy]-3-[2-[5-(2-hydroxyethoxy)naphthalen-1-yl]ethylsulfanyl]propan-2-ol?
The InChIKey is HJVQDZCAAIGGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClO4S/c31-25-14-12-24(13-15-25)30(23-6-2-1-3-7-23)35-20-26(33)21-36-19-16-22-8-4-10-28-27(22)9-5-11-29(28)34-18-17-32/h1-15,26,30,32-33H,16-21H2.
What are the key properties of 1-[(4-chlorophenyl)-phenylmethoxy]-3-[2-[5-(2-hydroxyethoxy)naphthalen-1-yl]ethylsulfanyl]propan-2-ol?
1-[(4-chlorophenyl)-phenylmethoxy]-3-[2-[5-(2-hydroxyethoxy)naphthalen-1-yl]ethylsulfanyl]propan-2-ol has a molecular weight of 523.09 g/mol, XLogP of 6.31, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-phenylmethoxy]-3-[2-[5-(2-hydroxyethoxy)naphthalen-1-yl]ethylsulfanyl]propan-2-ol is sourced from PubChem (CID 15453056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).