6-[2,6-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]hexanoic acid

C34H35NO5 — CID 25192213

IUPAC6-[2,6-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]hexanoic acid
SMILESCOc1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(OC)c1OCCCCCC(=O)O
InChIInChI=1S/C34H35NO5/c1-38-31-24-27(25-32(39-2)34(31)40-23-11-5-10-16-33(36)37)18-17-26-19-21-30(22-20-26)35(28-12-6-3-7-13-28)29-14-8-4-9-15-29/h3-4,6-9,12-15,17-22,24-25H,5,10-11,16,23H2,1-2H3,(H,36,37)/b18-17+
InChIKeyISGIBPHUKMTAHL-ISLYRVAYSA-N
MW537.66 g/mol
LogP8.37
Rot. Bonds14

About 6-[2,6-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]hexanoic acid

6-[2,6-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]hexanoic acid (PubChem CID 25192213) has the molecular formula C34H35NO5 and a molecular weight of 537.66 g/mol. Its IUPAC name is 6-[2,6-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2,6-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]hexanoic acid
PubChem CID25192213
Molecular FormulaC34H35NO5
Molecular Weight537.66 g/mol
Exact Mass537.25
IUPAC Name6-[2,6-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]hexanoic acid
SMILESCOc1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(OC)c1OCCCCCC(=O)O
InChIInChI=1S/C34H35NO5/c1-38-31-24-27(25-32(39-2)34(31)40-23-11-5-10-16-33(36)37)18-17-26-19-21-30(22-20-26)35(28-12-6-3-7-13-28)29-14-8-4-9-15-29/h3-4,6-9,12-15,17-22,24-25H,5,10-11,16,23H2,1-2H3,(H,36,37)/b18-17+
InChIKeyISGIBPHUKMTAHL-ISLYRVAYSA-N
XLogP8.37
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[8-(2,6-dimethoxyphenoxy)octoxy]-5-[(E)-2-[4-[(E)-2-[4-[8-[4-[(E)-2-[4-[(E)-2-[4-[8-(2,6-dimethoxyphenoxy)octoxy]-3,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-2,6-dimethoxyphenoxy]octoxy]-3,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-1,3-dimethoxybenzene
CID 101038496
(E)-6-(4-hexoxy-3,5-dimethoxyphenyl)hex-5-enoic acid
CID 10360531
8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid
CID 142470377
2-[8-(2,6-dimethoxyphenyl)octoxy]-5-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[8-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[8-(2,6-dimethoxyphenyl)octoxy]-3,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,6-dimethoxyphenoxy]octoxy]-3,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]-1,3-dimethoxybenzene
CID 101038495
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
11-(2-methoxyphenoxy)undecanoic acid
CID 54541327
dimethyl 4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridine-2,6-dicarboxylate
CID 101466674
4-[2-(3,5-dimethoxyphenyl)ethenyl]-N-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-N-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]aniline
CID 77387181
23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid
CID 101364189
2-methoxy-1-pentoxy-4-[(E)-2-phenylethenyl]benzene
CID 102312295
6-[4-[(2-methoxybenzoyl)-methylamino]phenoxy]hexanoic acid
CID 140987432
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 177478696

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2,6-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]hexanoic acid (CID 25192213) is 6-[2,6-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2,6-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2,6-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]hexanoic acid is COc1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(OC)c1OCCCCCC(=O)O.
What is the InChIKey of 6-[2,6-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]hexanoic acid?
The InChIKey is ISGIBPHUKMTAHL-ISLYRVAYSA-N. The full InChI is InChI=1S/C34H35NO5/c1-38-31-24-27(25-32(39-2)34(31)40-23-11-5-10-16-33(36)37)18-17-26-19-21-30(22-20-26)35(28-12-6-3-7-13-28)29-14-8-4-9-15-29/h3-4,6-9,12-15,17-22,24-25H,5,10-11,16,23H2,1-2H3,(H,36,37)/b18-17+.
What are the key properties of 6-[2,6-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]hexanoic acid?
6-[2,6-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]hexanoic acid has a molecular weight of 537.66 g/mol, XLogP of 8.37, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]hexanoic acid is sourced from PubChem (CID 25192213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).