6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C18H17NO4 — CID 45331621

IUPAC6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C18H17NO4/c20-16-10-4-7-11-12(16)8-3-9-15(11)19-17(21)13-5-1-2-6-14(13)18(22)23/h1-4,7-10,13-14,20H,5-6H2,(H,19,21)(H,22,23)
InChIKeyDVJFMQJNMPVCAA-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.15
Rot. Bonds3

About 6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 45331621) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID45331621
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C18H17NO4/c20-16-10-4-7-11-12(16)8-3-9-15(11)19-17(21)13-5-1-2-6-14(13)18(22)23/h1-4,7-10,13-14,20H,5-6H2,(H,19,21)(H,22,23)
InChIKeyDVJFMQJNMPVCAA-UHFFFAOYSA-N
XLogP3.15
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 747081
6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45330903
6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2865228
(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 790829
(1R,6S)-6-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40873086
(1R,6S)-6-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 95044155
(1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6944650
(1R,6R)-6-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 897574
(1R,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6944652
(1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93174037
(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 8893563
6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42950232

Frequently Asked Questions

What is the IUPAC name of 6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 45331621) is 6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)Nc1cccc2c(O)cccc12.
What is the InChIKey of 6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DVJFMQJNMPVCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c20-16-10-4-7-11-12(16)8-3-9-15(11)19-17(21)13-5-1-2-6-14(13)18(22)23/h1-4,7-10,13-14,20H,5-6H2,(H,19,21)(H,22,23).
What are the key properties of 6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 45331621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).