6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-1-carboxylic acid

C27H25ClO3 — CID 90992210

IUPAC6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c(Cl)c(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc12
InChIInChI=1S/C27H25ClO3/c28-25-19(5-6-20-21(25)2-1-3-22(20)26(30)31)18-4-7-24(29)23(11-18)27-12-15-8-16(13-27)10-17(9-15)14-27/h1-7,11,15-17,29H,8-10,12-14H2,(H,30,31)
InChIKeyGZOTYIFUEAYMJX-UHFFFAOYSA-N
MW432.95 g/mol
LogP7.03
Rot. Bonds3

About 6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-1-carboxylic acid

6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-1-carboxylic acid (PubChem CID 90992210) has the molecular formula C27H25ClO3 and a molecular weight of 432.95 g/mol. Its IUPAC name is 6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-1-carboxylic acid
PubChem CID90992210
Molecular FormulaC27H25ClO3
Molecular Weight432.95 g/mol
Exact Mass432.15
IUPAC Name6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c(Cl)c(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc12
InChIInChI=1S/C27H25ClO3/c28-25-19(5-6-20-21(25)2-1-3-22(20)26(30)31)18-4-7-24(29)23(11-18)27-12-15-8-16(13-27)10-17(9-15)14-27/h1-7,11,15-17,29H,8-10,12-14H2,(H,30,31)
InChIKeyGZOTYIFUEAYMJX-UHFFFAOYSA-N
XLogP7.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-2-carboxylic acid
CID 10342802
3-(1-adamantyl)phthalic acid
CID 141137519
1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid
CID 67824541
7-[3-(1-adamantyl)-4-hydroxyphenyl]-2-oxochromene-3-carboxylic acid
CID 87384020
2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid
CID 67591072
2-[3-(1-adamantyl)-4-hydroxyphenyl]-1-benzothiophene-6-carboxylic acid
CID 21217839
3-[3-(1-adamantyl)-4-hydroxyphenyl]-5-phenylbenzaldehyde
CID 86592393
ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate
CID 87382140
2,6-bis(1-adamantyl)benzoic acid
CID 122626178
3-(1-adamantyl)-1-(4-hydroxyphenyl)naphthalene-2-carboxylic acid
CID 23219124
5-(1-adamantyl)-2-hydroxy-4-(hydroxymethyl)benzoic acid
CID 135164304
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-azidophenyl]prop-2-enoic acid
CID 56946697

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-1-carboxylic acid?
The IUPAC name of 6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-1-carboxylic acid (CID 90992210) is 6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-1-carboxylic acid.
What is the SMILES notation for 6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-1-carboxylic acid?
The canonical SMILES for 6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-1-carboxylic acid is O=C(O)c1cccc2c(Cl)c(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc12.
What is the InChIKey of 6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-1-carboxylic acid?
The InChIKey is GZOTYIFUEAYMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClO3/c28-25-19(5-6-20-21(25)2-1-3-22(20)26(30)31)18-4-7-24(29)23(11-18)27-12-15-8-16(13-27)10-17(9-15)14-27/h1-7,11,15-17,29H,8-10,12-14H2,(H,30,31).
What are the key properties of 6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-1-carboxylic acid?
6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-1-carboxylic acid has a molecular weight of 432.95 g/mol, XLogP of 7.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-1-carboxylic acid is sourced from PubChem (CID 90992210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).