4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]furan-2-carboxylic acid

C32H41NO4 — CID 11329576

IUPAC4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]furan-2-carboxylic acid
SMILESCC(C)NCCCCOc1ccc(-c2coc(C(=O)O)c2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C32H41NO4/c1-21(2)33-15-7-8-16-36-28-12-10-22(24-19-29(30(34)35)37-20-24)17-25(28)23-9-11-26-27(18-23)32(5,6)14-13-31(26,3)4/h9-12,17-21,33H,7-8,13-16H2,1-6H3,(H,34,35)
InChIKeyRFHFDPKRGRYHBR-UHFFFAOYSA-N
MW503.68 g/mol
LogP7.82
Rot. Bonds10

About 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]furan-2-carboxylic acid

4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]furan-2-carboxylic acid (PubChem CID 11329576) has the molecular formula C32H41NO4 and a molecular weight of 503.68 g/mol. Its IUPAC name is 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]furan-2-carboxylic acid
PubChem CID11329576
Molecular FormulaC32H41NO4
Molecular Weight503.68 g/mol
Exact Mass503.30
IUPAC Name4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]furan-2-carboxylic acid
SMILESCC(C)NCCCCOc1ccc(-c2coc(C(=O)O)c2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C32H41NO4/c1-21(2)33-15-7-8-16-36-28-12-10-22(24-19-29(30(34)35)37-20-24)17-25(28)23-9-11-26-27(18-23)32(5,6)14-13-31(26,3)4/h9-12,17-21,33H,7-8,13-16H2,1-6H3,(H,34,35)
InChIKeyRFHFDPKRGRYHBR-UHFFFAOYSA-N
XLogP7.82
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]furan-2-carboxylic acid?
The IUPAC name of 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]furan-2-carboxylic acid (CID 11329576) is 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]furan-2-carboxylic acid?
The canonical SMILES for 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]furan-2-carboxylic acid is CC(C)NCCCCOc1ccc(-c2coc(C(=O)O)c2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]furan-2-carboxylic acid?
The InChIKey is RFHFDPKRGRYHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO4/c1-21(2)33-15-7-8-16-36-28-12-10-22(24-19-29(30(34)35)37-20-24)17-25(28)23-9-11-26-27(18-23)32(5,6)14-13-31(26,3)4/h9-12,17-21,33H,7-8,13-16H2,1-6H3,(H,34,35).
What are the key properties of 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]furan-2-carboxylic acid?
4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]furan-2-carboxylic acid has a molecular weight of 503.68 g/mol, XLogP of 7.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 11329576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).