4-[[3-(butylcarbamoyl)-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid

C27H25NO5 — CID 102510581

IUPAC4-[[3-(butylcarbamoyl)-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid
SMILESCCCCNC(=O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIInChI=1S/C27H25NO5/c1-2-3-12-28-26(31)22-13-16-8-4-6-10-18(16)20(24(22)29)15-21-19-11-7-5-9-17(19)14-23(25(21)30)27(32)33/h4-11,13-14,29-30H,2-3,12,15H2,1H3,(H,28,31)(H,32,33)
InChIKeyGEODZDZPEWXSSZ-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.22
Rot. Bonds7

About 4-[[3-(butylcarbamoyl)-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid

4-[[3-(butylcarbamoyl)-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid (PubChem CID 102510581) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-[[3-(butylcarbamoyl)-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(butylcarbamoyl)-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid
PubChem CID102510581
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name4-[[3-(butylcarbamoyl)-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid
SMILESCCCCNC(=O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIInChI=1S/C27H25NO5/c1-2-3-12-28-26(31)22-13-16-8-4-6-10-18(16)20(24(22)29)15-21-19-11-7-5-9-17(19)14-23(25(21)30)27(32)33/h4-11,13-14,29-30H,2-3,12,15H2,1H3,(H,28,31)(H,32,33)
InChIKeyGEODZDZPEWXSSZ-UHFFFAOYSA-N
XLogP5.22
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one
CID 69422292
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;oxalic acid
CID 69083270
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-hydroxybenzoic acid
CID 68631677
4-ethyl-3-hydroxynaphthalene-2-carboxylic acid
CID 141486602
4-benzyl-3-hydroxynaphthalene-2-carboxylic acid
CID 22237045
bis(4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid);tetrakis(N,N-dimethylformamide)
CID 139194967
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
CID 68984156
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-(methylamino)-1-phenylpropan-1-ol
CID 68984061
7-butyl-4-[(6-butyl-3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 19770632
4-[[3-carboxy-2-(2-carboxybenzoyl)oxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 54281943
1,4-dihydroxy-N-octylnaphthalene-2-carboxamide
CID 139806223
N-butyl-2-chloroquinoline-4-carboxamide
CID 14813194

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(butylcarbamoyl)-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 4-[[3-(butylcarbamoyl)-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid (CID 102510581) is 4-[[3-(butylcarbamoyl)-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[[3-(butylcarbamoyl)-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[[3-(butylcarbamoyl)-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid is CCCCNC(=O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.
What is the InChIKey of 4-[[3-(butylcarbamoyl)-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is GEODZDZPEWXSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c1-2-3-12-28-26(31)22-13-16-8-4-6-10-18(16)20(24(22)29)15-21-19-11-7-5-9-17(19)14-23(25(21)30)27(32)33/h4-11,13-14,29-30H,2-3,12,15H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 4-[[3-(butylcarbamoyl)-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid?
4-[[3-(butylcarbamoyl)-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 443.50 g/mol, XLogP of 5.22, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(butylcarbamoyl)-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 102510581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).