2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid

C30H37NO5 — CID 172692431

IUPAC2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid
SMILESCCCCCC(=O)NC1(c2ccc(C(C)C)cc2C(CCCC)C(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H37NO5/c1-5-7-9-15-26(32)31-30(27(33)21-13-10-11-14-22(21)28(30)34)25-17-16-20(19(3)4)18-24(25)23(29(35)36)12-8-6-2/h10-11,13-14,16-19,23H,5-9,12,15H2,1-4H3,(H,31,32)(H,35,36)
InChIKeyBWAAGCYORPZSGI-UHFFFAOYSA-N
MW491.63 g/mol
LogP6.14
Rot. Bonds12

About 2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid

2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid (PubChem CID 172692431) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is 2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid.

Molecular Properties

Compound Name2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid
PubChem CID172692431
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid
SMILESCCCCCC(=O)NC1(c2ccc(C(C)C)cc2C(CCCC)C(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H37NO5/c1-5-7-9-15-26(32)31-30(27(33)21-13-10-11-14-22(21)28(30)34)25-17-16-20(19(3)4)18-24(25)23(29(35)36)12-8-6-2/h10-11,13-14,16-19,23H,5-9,12,15H2,1-4H3,(H,31,32)(H,35,36)
InChIKeyBWAAGCYORPZSGI-UHFFFAOYSA-N
XLogP6.14
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid
CID 172683750
2-[2-[4-amino-2-(heptanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]heptanoic acid
CID 172857555
N-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide
CID 140639211
[2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate
CID 71477751
[2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate
CID 138714422
[2-(2-acetamido-1,3-dioxoinden-2-yl)-5-propan-2-ylphenyl] phenyl carbonate
CID 71478171
1-[2,4-di(propan-2-yl)phenyl]hexan-1-one
CID 43338073
3-(hexanoylamino)-2-phenylpropanoic acid
CID 62883847
1-[2,4-di(propan-2-yl)phenyl]octan-1-one
CID 63492659
N-[1-amino-4b-(1-hydroxyhexoxy)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]hexanamide
CID 134250429
N-(1-naphthalen-2-ylethyl)hexanamide
CID 112762295
N-[(1S)-1-phenylethyl]decanamide
CID 98131360

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid?
The IUPAC name of 2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid (CID 172692431) is 2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid.
What is the SMILES notation for 2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid?
The canonical SMILES for 2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid is CCCCCC(=O)NC1(c2ccc(C(C)C)cc2C(CCCC)C(=O)O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid?
The InChIKey is BWAAGCYORPZSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO5/c1-5-7-9-15-26(32)31-30(27(33)21-13-10-11-14-22(21)28(30)34)25-17-16-20(19(3)4)18-24(25)23(29(35)36)12-8-6-2/h10-11,13-14,16-19,23H,5-9,12,15H2,1-4H3,(H,31,32)(H,35,36).
What are the key properties of 2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid?
2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid has a molecular weight of 491.63 g/mol, XLogP of 6.14, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid is sourced from PubChem (CID 172692431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).