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

C37H49NO5 — CID 11353776

IUPAC2,3-dihydroxypropyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
SMILESCC(C)NCCCCOc1ccc(-c2ccc(C(=O)OCC(O)CO)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C37H49NO5/c1-25(2)38-19-7-8-20-42-34-16-14-28(26-9-11-27(12-10-26)35(41)43-24-30(40)23-39)21-31(34)29-13-15-32-33(22-29)37(5,6)18-17-36(32,3)4/h9-16,21-22,25,30,38-40H,7-8,17-20,23-24H2,1-6H3
InChIKeyKEJCWWCIMXSASE-UHFFFAOYSA-N
MW587.80 g/mol
LogP7.04
Rot. Bonds13

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

2,3-dihydroxypropyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate (PubChem CID 11353776) has the molecular formula C37H49NO5 and a molecular weight of 587.80 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
PubChem CID11353776
Molecular FormulaC37H49NO5
Molecular Weight587.80 g/mol
Exact Mass587.36
IUPAC Name2,3-dihydroxypropyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
SMILESCC(C)NCCCCOc1ccc(-c2ccc(C(=O)OCC(O)CO)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C37H49NO5/c1-25(2)38-19-7-8-20-42-34-16-14-28(26-9-11-27(12-10-26)35(41)43-24-30(40)23-39)21-31(34)29-13-15-32-33(22-29)37(5,6)18-17-36(32,3)4/h9-16,21-22,25,30,38-40H,7-8,17-20,23-24H2,1-6H3
InChIKeyKEJCWWCIMXSASE-UHFFFAOYSA-N
XLogP7.04
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.80
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2,3-dihydroxypropyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?
The IUPAC name of 2,3-dihydroxypropyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate (CID 11353776) is 2,3-dihydroxypropyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate.
What is the SMILES notation for 2,3-dihydroxypropyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?
The canonical SMILES for 2,3-dihydroxypropyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate is CC(C)NCCCCOc1ccc(-c2ccc(C(=O)OCC(O)CO)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 2,3-dihydroxypropyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?
The InChIKey is KEJCWWCIMXSASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49NO5/c1-25(2)38-19-7-8-20-42-34-16-14-28(26-9-11-27(12-10-26)35(41)43-24-30(40)23-39)21-31(34)29-13-15-32-33(22-29)37(5,6)18-17-36(32,3)4/h9-16,21-22,25,30,38-40H,7-8,17-20,23-24H2,1-6H3.
What are the key properties of 2,3-dihydroxypropyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?
2,3-dihydroxypropyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate has a molecular weight of 587.80 g/mol, XLogP of 7.04, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate is sourced from PubChem (CID 11353776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).