4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]phenyl]ethenyl]aniline;1-(4-methylphenyl)-2-prop-1-en-2-yloxyethanone

C40H46N2O4 — CID 143610924

IUPAC4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]phenyl]ethenyl]aniline;1-(4-methylphenyl)-2-prop-1-en-2-yloxyethanone
SMILESC=C(C)OCC(=O)c1ccc(C)cc1.CCCN(C)c1ccc(/C=C/c2cc(OC)c(/C=C/c3ccc(N)cc3)cc2OC)cc1
InChIInChI=1S/C28H32N2O2.C12H14O2/c1-5-18-30(2)26-16-10-22(11-17-26)7-13-24-20-27(31-3)23(19-28(24)32-4)12-6-21-8-14-25(29)15-9-21;1-9(2)14-8-12(13)11-6-4-10(3)5-7-11/h6-17,19-20H,5,18,29H2,1-4H3;4-7H,1,8H2,2-3H3/b12-6+,13-7+;
InChIKeyDRBHUCBCQRFQNP-FSRDMIDLSA-N
MW618.82 g/mol
LogP9.20
Rot. Bonds13

About 4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]phenyl]ethenyl]aniline;1-(4-methylphenyl)-2-prop-1-en-2-yloxyethanone

4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]phenyl]ethenyl]aniline;1-(4-methylphenyl)-2-prop-1-en-2-yloxyethanone (PubChem CID 143610924) has the molecular formula C40H46N2O4 and a molecular weight of 618.82 g/mol. Its IUPAC name is 4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]phenyl]ethenyl]aniline;1-(4-methylphenyl)-2-prop-1-en-2-yloxyethanone.

Molecular Properties

Compound Name4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]phenyl]ethenyl]aniline;1-(4-methylphenyl)-2-prop-1-en-2-yloxyethanone
PubChem CID143610924
Molecular FormulaC40H46N2O4
Molecular Weight618.82 g/mol
Exact Mass618.35
IUPAC Name4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]phenyl]ethenyl]aniline;1-(4-methylphenyl)-2-prop-1-en-2-yloxyethanone
SMILESC=C(C)OCC(=O)c1ccc(C)cc1.CCCN(C)c1ccc(/C=C/c2cc(OC)c(/C=C/c3ccc(N)cc3)cc2OC)cc1
InChIInChI=1S/C28H32N2O2.C12H14O2/c1-5-18-30(2)26-16-10-22(11-17-26)7-13-24-20-27(31-3)23(19-28(24)32-4)12-6-21-8-14-25(29)15-9-21;1-9(2)14-8-12(13)11-6-4-10(3)5-7-11/h6-17,19-20H,5,18,29H2,1-4H3;4-7H,1,8H2,2-3H3/b12-6+,13-7+;
InChIKeyDRBHUCBCQRFQNP-FSRDMIDLSA-N
XLogP9.20
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.82
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-2,5-dimethoxyphenyl]ethenyl]aniline;propane
CID 90729322
4-[(E)-2-[4-[(E)-2-[3,5-bis[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]-N,N-dimethylaniline
CID 101371882
N-butyl-N-methyl-4-[2-(4-methylphenyl)ethenyl]aniline
CID 67935384
4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline
CID 102389552
N,4-dimethyl-N-propylaniline
CID 14671247
[2-(4-methylphenyl)-2-oxoethyl] 4-ethenylbenzoate
CID 139830728
1,2-dimethoxy-4-[(E)-prop-1-enyl]benzene;1-(4-methylphenyl)propan-1-one
CID 174893662
3-(4-ethyl-N-methylanilino)-1-(4-methylphenyl)propan-1-one
CID 63484455
azane;2,4-dimethylbenzaldehyde;N-[4-[2-(2,4-dimethylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methylaniline;vanadium;1,4-xylene
CID 158112196
4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 53245822
2-(4-aminophenoxy)-1-(4-methylphenyl)ethanone
CID 39109578
N-[4-[(E)-2-[2,5-dihexoxy-4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 101129124

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]phenyl]ethenyl]aniline;1-(4-methylphenyl)-2-prop-1-en-2-yloxyethanone?
The IUPAC name of 4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]phenyl]ethenyl]aniline;1-(4-methylphenyl)-2-prop-1-en-2-yloxyethanone (CID 143610924) is 4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]phenyl]ethenyl]aniline;1-(4-methylphenyl)-2-prop-1-en-2-yloxyethanone.
What is the SMILES notation for 4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]phenyl]ethenyl]aniline;1-(4-methylphenyl)-2-prop-1-en-2-yloxyethanone?
The canonical SMILES for 4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]phenyl]ethenyl]aniline;1-(4-methylphenyl)-2-prop-1-en-2-yloxyethanone is C=C(C)OCC(=O)c1ccc(C)cc1.CCCN(C)c1ccc(/C=C/c2cc(OC)c(/C=C/c3ccc(N)cc3)cc2OC)cc1.
What is the InChIKey of 4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]phenyl]ethenyl]aniline;1-(4-methylphenyl)-2-prop-1-en-2-yloxyethanone?
The InChIKey is DRBHUCBCQRFQNP-FSRDMIDLSA-N. The full InChI is InChI=1S/C28H32N2O2.C12H14O2/c1-5-18-30(2)26-16-10-22(11-17-26)7-13-24-20-27(31-3)23(19-28(24)32-4)12-6-21-8-14-25(29)15-9-21;1-9(2)14-8-12(13)11-6-4-10(3)5-7-11/h6-17,19-20H,5,18,29H2,1-4H3;4-7H,1,8H2,2-3H3/b12-6+,13-7+;.
What are the key properties of 4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]phenyl]ethenyl]aniline;1-(4-methylphenyl)-2-prop-1-en-2-yloxyethanone?
4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]phenyl]ethenyl]aniline;1-(4-methylphenyl)-2-prop-1-en-2-yloxyethanone has a molecular weight of 618.82 g/mol, XLogP of 9.20, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]phenyl]ethenyl]aniline;1-(4-methylphenyl)-2-prop-1-en-2-yloxyethanone is sourced from PubChem (CID 143610924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).