[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate

C33H37NO3 — CID 10141509

IUPAC[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate
SMILESCC(C)N(CCC(c1ccccc1)c1cc(CO)ccc1OC(=O)c1cccc2ccccc12)C(C)C
InChIInChI=1S/C33H37NO3/c1-23(2)34(24(3)4)20-19-29(26-11-6-5-7-12-26)31-21-25(22-35)17-18-32(31)37-33(36)30-16-10-14-27-13-8-9-15-28(27)30/h5-18,21,23-24,29,35H,19-20,22H2,1-4H3
InChIKeyHKUGDRYPCZTPID-UHFFFAOYSA-N
MW495.66 g/mol
LogP7.19
Rot. Bonds10

About [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate

[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate (PubChem CID 10141509) has the molecular formula C33H37NO3 and a molecular weight of 495.66 g/mol. Its IUPAC name is [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate
PubChem CID10141509
Molecular FormulaC33H37NO3
Molecular Weight495.66 g/mol
Exact Mass495.28
IUPAC Name[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate
SMILESCC(C)N(CCC(c1ccccc1)c1cc(CO)ccc1OC(=O)c1cccc2ccccc12)C(C)C
InChIInChI=1S/C33H37NO3/c1-23(2)34(24(3)4)20-19-29(26-11-6-5-7-12-26)31-21-25(22-35)17-18-32(31)37-33(36)30-16-10-14-27-13-8-9-15-28(27)30/h5-18,21,23-24,29,35H,19-20,22H2,1-4H3
InChIKeyHKUGDRYPCZTPID-UHFFFAOYSA-N
XLogP7.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate?
The IUPAC name of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate (CID 10141509) is [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate is CC(C)N(CCC(c1ccccc1)c1cc(CO)ccc1OC(=O)c1cccc2ccccc12)C(C)C.
What is the InChIKey of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate?
The InChIKey is HKUGDRYPCZTPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO3/c1-23(2)34(24(3)4)20-19-29(26-11-6-5-7-12-26)31-21-25(22-35)17-18-32(31)37-33(36)30-16-10-14-27-13-8-9-15-28(27)30/h5-18,21,23-24,29,35H,19-20,22H2,1-4H3.
What are the key properties of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate?
[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate has a molecular weight of 495.66 g/mol, XLogP of 7.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 10141509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).