(E)-6-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]hex-5-enoic acid

C34H43NO3 — CID 69344036

IUPAC(E)-6-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]hex-5-enoic acid
SMILESCC(C)N(CC[C@H](c1ccccc1)c1cc(/C=C/CCCC(=O)O)ccc1OCc1ccccc1)C(C)C
InChIInChI=1S/C34H43NO3/c1-26(2)35(27(3)4)23-22-31(30-17-11-7-12-18-30)32-24-28(14-8-6-13-19-34(36)37)20-21-33(32)38-25-29-15-9-5-10-16-29/h5,7-12,14-18,20-21,24,26-27,31H,6,13,19,22-23,25H2,1-4H3,(H,36,37)/b14-8+/t31-/m1/s1
InChIKeyWQQCLUUXZXDTMS-VTWXSQTASA-N
MW513.72 g/mol
LogP8.17
Rot. Bonds15

About (E)-6-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]hex-5-enoic acid

(E)-6-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]hex-5-enoic acid (PubChem CID 69344036) has the molecular formula C34H43NO3 and a molecular weight of 513.72 g/mol. Its IUPAC name is (E)-6-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]hex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]hex-5-enoic acid
PubChem CID69344036
Molecular FormulaC34H43NO3
Molecular Weight513.72 g/mol
Exact Mass513.32
IUPAC Name(E)-6-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]hex-5-enoic acid
SMILESCC(C)N(CC[C@H](c1ccccc1)c1cc(/C=C/CCCC(=O)O)ccc1OCc1ccccc1)C(C)C
InChIInChI=1S/C34H43NO3/c1-26(2)35(27(3)4)23-22-31(30-17-11-7-12-18-30)32-24-28(14-8-6-13-19-34(36)37)20-21-33(32)38-25-29-15-9-5-10-16-29/h5,7-12,14-18,20-21,24,26-27,31H,6,13,19,22-23,25H2,1-4H3,(H,36,37)/b14-8+/t31-/m1/s1
InChIKeyWQQCLUUXZXDTMS-VTWXSQTASA-N
XLogP8.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-6-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]hex-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-(5-ethyl-2-phenylmethoxyphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
CID 142644338
but-2-enedioic acid;[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol
CID 71258122
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol
CID 15434420
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 66574889
2-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol
CID 18357281
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
(1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol
CID 57000314
N-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[10-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]dec-9-enylamino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 86616474
sodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide
CID 161118759
[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate
CID 54447009
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-prop-2-enoxyphenyl]methanol
CID 130303258
3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid
CID 67159736

Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]hex-5-enoic acid?
The IUPAC name of (E)-6-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]hex-5-enoic acid (CID 69344036) is (E)-6-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]hex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]hex-5-enoic acid?
The canonical SMILES for (E)-6-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]hex-5-enoic acid is CC(C)N(CC[C@H](c1ccccc1)c1cc(/C=C/CCCC(=O)O)ccc1OCc1ccccc1)C(C)C.
What is the InChIKey of (E)-6-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]hex-5-enoic acid?
The InChIKey is WQQCLUUXZXDTMS-VTWXSQTASA-N. The full InChI is InChI=1S/C34H43NO3/c1-26(2)35(27(3)4)23-22-31(30-17-11-7-12-18-30)32-24-28(14-8-6-13-19-34(36)37)20-21-33(32)38-25-29-15-9-5-10-16-29/h5,7-12,14-18,20-21,24,26-27,31H,6,13,19,22-23,25H2,1-4H3,(H,36,37)/b14-8+/t31-/m1/s1.
What are the key properties of (E)-6-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]hex-5-enoic acid?
(E)-6-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]hex-5-enoic acid has a molecular weight of 513.72 g/mol, XLogP of 8.17, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]hex-5-enoic acid is sourced from PubChem (CID 69344036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).