3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-phenylmethoxybenzoic acid

C29H35NO3 — CID 66779710

IUPAC3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-phenylmethoxybenzoic acid
SMILESCCC(c1cccc(N(C(C)C)C(C)C)c1)c1cc(C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C29H35NO3/c1-6-26(23-13-10-14-25(17-23)30(20(2)3)21(4)5)27-18-24(29(31)32)15-16-28(27)33-19-22-11-8-7-9-12-22/h7-18,20-21,26H,6,19H2,1-5H3,(H,31,32)
InChIKeyWLWOMPNBJNILSX-UHFFFAOYSA-N
MW445.60 g/mol
LogP7.13
Rot. Bonds10

About 3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-phenylmethoxybenzoic acid

3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-phenylmethoxybenzoic acid (PubChem CID 66779710) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is 3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-phenylmethoxybenzoic acid
PubChem CID66779710
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-phenylmethoxybenzoic acid
SMILESCCC(c1cccc(N(C(C)C)C(C)C)c1)c1cc(C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C29H35NO3/c1-6-26(23-13-10-14-25(17-23)30(20(2)3)21(4)5)27-18-24(29(31)32)15-16-28(27)33-19-22-11-8-7-9-12-22/h7-18,20-21,26H,6,19H2,1-5H3,(H,31,32)
InChIKeyWLWOMPNBJNILSX-UHFFFAOYSA-N
XLogP7.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate
CID 69133094
3-[1-(5-acetyl-2-phenylmethoxyphenyl)propyl]-N-(2-hydroxyethyl)benzamide
CID 67659697
[(methyl-λ3-iodanylidene)amino] 3-(1-phenylethyl)-4-phenylmethoxybenzoate
CID 163613497
[3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-pent-4-enoyloxyphenyl]methyl pent-4-enoate
CID 70182364
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
1-[3-[(1R)-3-amino-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone
CID 70277293
1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone
CID 159180962
2-hydroxy-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid
CID 67659398
3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid
CID 20986266
(3R)-3-(5-ethyl-2-phenylmethoxyphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
CID 142644338
3-(hydroxymethyl)-4-phenylmethoxybenzoic acid
CID 90442233
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-phenylmethoxybenzoic acid?
The IUPAC name of 3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-phenylmethoxybenzoic acid (CID 66779710) is 3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-phenylmethoxybenzoic acid.
What is the SMILES notation for 3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-phenylmethoxybenzoic acid?
The canonical SMILES for 3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-phenylmethoxybenzoic acid is CCC(c1cccc(N(C(C)C)C(C)C)c1)c1cc(C(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-phenylmethoxybenzoic acid?
The InChIKey is WLWOMPNBJNILSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c1-6-26(23-13-10-14-25(17-23)30(20(2)3)21(4)5)27-18-24(29(31)32)15-16-28(27)33-19-22-11-8-7-9-12-22/h7-18,20-21,26H,6,19H2,1-5H3,(H,31,32).
What are the key properties of 3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-phenylmethoxybenzoic acid?
3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-phenylmethoxybenzoic acid has a molecular weight of 445.60 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 66779710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).