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

C33H37NO3 — CID 69133094

IUPAC[2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate
SMILESCCC(c1cccc(N(C(C)C)C(C)C)c1)c1cc(CO)ccc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C33H37NO3/c1-6-28(26-13-9-14-27(20-26)34(22(2)3)23(4)5)31-19-24(21-35)17-18-32(31)37-33(36)30-16-10-12-25-11-7-8-15-29(25)30/h7-20,22-23,28,35H,6,21H2,1-5H3
InChIKeyCPXPTCDTVHUMLK-UHFFFAOYSA-N
MW495.66 g/mol
LogP7.72
Rot. Bonds9

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

[2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate (PubChem CID 69133094) has the molecular formula C33H37NO3 and a molecular weight of 495.66 g/mol. Its IUPAC name is [2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate
PubChem CID69133094
Molecular FormulaC33H37NO3
Molecular Weight495.66 g/mol
Exact Mass495.28
IUPAC Name[2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate
SMILESCCC(c1cccc(N(C(C)C)C(C)C)c1)c1cc(CO)ccc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C33H37NO3/c1-6-28(26-13-9-14-27(20-26)34(22(2)3)23(4)5)31-19-24(21-35)17-18-32(31)37-33(36)30-16-10-12-25-11-7-8-15-29(25)30/h7-20,22-23,28,35H,6,21H2,1-5H3
InChIKeyCPXPTCDTVHUMLK-UHFFFAOYSA-N
XLogP7.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-pent-4-enoyloxyphenyl]methyl pent-4-enoate
CID 70182364
4-(butoxymethyl)-2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]phenol
CID 70182376
2-(naphthalene-1-carbonyloxy)benzoic acid
CID 54147008
(2-phenylphenyl) naphthalene-1-carboxylate
CID 91722072
[2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate
CID 174400711
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;sulfuric acid
CID 53258708
(8-benzoyloxynaphthalen-1-yl) naphthalene-1-carboxylate
CID 175286070
but-2-enedioic acid;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate
CID 67240666
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
N-butan-2-yl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]naphthalene-1-carboxamide
CID 42704361
naphthalen-1-yl 2-propan-2-yloxybenzoate
CID 23013102
5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate
CID 10306018

Frequently Asked Questions

What is the IUPAC name of [2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate?
The IUPAC name of [2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate (CID 69133094) is [2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate is CCC(c1cccc(N(C(C)C)C(C)C)c1)c1cc(CO)ccc1OC(=O)c1cccc2ccccc12.
What is the InChIKey of [2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate?
The InChIKey is CPXPTCDTVHUMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO3/c1-6-28(26-13-9-14-27(20-26)34(22(2)3)23(4)5)31-19-24(21-35)17-18-32(31)37-33(36)30-16-10-12-25-11-7-8-15-29(25)30/h7-20,22-23,28,35H,6,21H2,1-5H3.
What are the key properties of [2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate?
[2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate has a molecular weight of 495.66 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 69133094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).