4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxyoxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid

C27H27FO6 — CID 67782525

IUPAC4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxyoxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid
SMILESCOC1(/C=C/COc2ccc3c(-c4ccc(F)cc4)c(CO)c(C(=O)O)cc3c2)CCOCC1
InChIInChI=1S/C27H27FO6/c1-32-27(10-13-33-14-11-27)9-2-12-34-21-7-8-22-19(15-21)16-23(26(30)31)24(17-29)25(22)18-3-5-20(28)6-4-18/h2-9,15-16,29H,10-14,17H2,1H3,(H,30,31)/b9-2+
InChIKeyWILXOLLBDGETGP-XNWCZRBMSA-N
MW466.51 g/mol
LogP4.97
Rot. Bonds8

About 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxyoxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid

4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxyoxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid (PubChem CID 67782525) has the molecular formula C27H27FO6 and a molecular weight of 466.51 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxyoxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxyoxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid
PubChem CID67782525
Molecular FormulaC27H27FO6
Molecular Weight466.51 g/mol
Exact Mass466.18
IUPAC Name4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxyoxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid
SMILESCOC1(/C=C/COc2ccc3c(-c4ccc(F)cc4)c(CO)c(C(=O)O)cc3c2)CCOCC1
InChIInChI=1S/C27H27FO6/c1-32-27(10-13-33-14-11-27)9-2-12-34-21-7-8-22-19(15-21)16-23(26(30)31)24(17-29)25(22)18-3-5-20(28)6-4-18/h2-9,15-16,29H,10-14,17H2,1H3,(H,30,31)/b9-2+
InChIKeyWILXOLLBDGETGP-XNWCZRBMSA-N
XLogP4.97
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxy-2-methyloxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid
CID 19930921
4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[3-(4-methoxyoxan-4-yl)prop-2-ynoxy]naphthalene-2-carboxylic acid
CID 19930902
3-(hydroxymethyl)-7-methoxycarbonyl-4-phenylnaphthalene-2-carboxylic acid
CID 19103233
4-(4-chlorophenyl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid
CID 19103246
4-(furan-3-yl)-7-[[3-(3-hydroxy-2-methoxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]methoxy]-3-(hydroxymethyl)naphthalene-2-carboxylic acid
CID 57224814
ethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium
CID 156880293
4-[(4-fluorophenoxy)methyl]oxane-4-carboxylic acid
CID 97033966
2-(4-fluorophenyl)-5-methoxybenzoic acid
CID 15461737
(7-methoxynaphthalen-2-yl) 4-(4-fluorophenyl)oxane-4-carboxylate
CID 60582379
(3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid
CID 166773221
4-(furan-2-yl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid
CID 19930231
5-(4-fluorophenyl)-2-prop-2-enoxybenzoic acid
CID 21416446

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxyoxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxyoxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid (CID 67782525) is 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxyoxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxyoxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxyoxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid is COC1(/C=C/COc2ccc3c(-c4ccc(F)cc4)c(CO)c(C(=O)O)cc3c2)CCOCC1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxyoxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid?
The InChIKey is WILXOLLBDGETGP-XNWCZRBMSA-N. The full InChI is InChI=1S/C27H27FO6/c1-32-27(10-13-33-14-11-27)9-2-12-34-21-7-8-22-19(15-21)16-23(26(30)31)24(17-29)25(22)18-3-5-20(28)6-4-18/h2-9,15-16,29H,10-14,17H2,1H3,(H,30,31)/b9-2+.
What are the key properties of 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxyoxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid?
4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxyoxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid has a molecular weight of 466.51 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxyoxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 67782525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).