4-(4-chlorophenyl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid

C30H27ClO6 — CID 19103246

IUPAC4-(4-chlorophenyl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(OCc3cccc(C4CC(O)CCO4)c3)ccc2c(-c2ccc(Cl)cc2)c1CO
InChIInChI=1S/C30H27ClO6/c31-22-6-4-19(5-7-22)29-25-9-8-24(13-21(25)14-26(30(34)35)27(29)16-32)37-17-18-2-1-3-20(12-18)28-15-23(33)10-11-36-28/h1-9,12-14,23,28,32-33H,10-11,15-17H2,(H,34,35)
InChIKeyRGCLCLLDOUMOBT-UHFFFAOYSA-N
MW518.99 g/mol
LogP6.14
Rot. Bonds7

About 4-(4-chlorophenyl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid

4-(4-chlorophenyl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid (PubChem CID 19103246) has the molecular formula C30H27ClO6 and a molecular weight of 518.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid
PubChem CID19103246
Molecular FormulaC30H27ClO6
Molecular Weight518.99 g/mol
Exact Mass518.15
IUPAC Name4-(4-chlorophenyl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(OCc3cccc(C4CC(O)CCO4)c3)ccc2c(-c2ccc(Cl)cc2)c1CO
InChIInChI=1S/C30H27ClO6/c31-22-6-4-19(5-7-22)29-25-9-8-24(13-21(25)14-26(30(34)35)27(29)16-32)37-17-18-2-1-3-20(12-18)28-15-23(33)10-11-36-28/h1-9,12-14,23,28,32-33H,10-11,15-17H2,(H,34,35)
InChIKeyRGCLCLLDOUMOBT-UHFFFAOYSA-N
XLogP6.14
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.99
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid (CID 19103246) is 4-(4-chlorophenyl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid is O=C(O)c1cc2cc(OCc3cccc(C4CC(O)CCO4)c3)ccc2c(-c2ccc(Cl)cc2)c1CO.
What is the InChIKey of 4-(4-chlorophenyl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid?
The InChIKey is RGCLCLLDOUMOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClO6/c31-22-6-4-19(5-7-22)29-25-9-8-24(13-21(25)14-26(30(34)35)27(29)16-32)37-17-18-2-1-3-20(12-18)28-15-23(33)10-11-36-28/h1-9,12-14,23,28,32-33H,10-11,15-17H2,(H,34,35).
What are the key properties of 4-(4-chlorophenyl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid?
4-(4-chlorophenyl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid has a molecular weight of 518.99 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 19103246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).