2-[(3E)-4-(3-chloro-4-methylphenyl)buta-1,3-dien-2-yl]-6-phenyl-N-propylaniline

C26H26ClN — CID 142104019

IUPAC2-[(3E)-4-(3-chloro-4-methylphenyl)buta-1,3-dien-2-yl]-6-phenyl-N-propylaniline
SMILESC=C(/C=C/c1ccc(C)c(Cl)c1)c1cccc(-c2ccccc2)c1NCCC
InChIInChI=1S/C26H26ClN/c1-4-17-28-26-23(11-8-12-24(26)22-9-6-5-7-10-22)19(2)13-15-21-16-14-20(3)25(27)18-21/h5-16,18,28H,2,4,17H2,1,3H3/b15-13+
InChIKeyDDZCAMHRLUARHJ-FYWRMAATSA-N
MW387.95 g/mol
LogP7.86
Rot. Bonds7

About 2-[(3E)-4-(3-chloro-4-methylphenyl)buta-1,3-dien-2-yl]-6-phenyl-N-propylaniline

2-[(3E)-4-(3-chloro-4-methylphenyl)buta-1,3-dien-2-yl]-6-phenyl-N-propylaniline (PubChem CID 142104019) has the molecular formula C26H26ClN and a molecular weight of 387.95 g/mol. Its IUPAC name is 2-[(3E)-4-(3-chloro-4-methylphenyl)buta-1,3-dien-2-yl]-6-phenyl-N-propylaniline.

Molecular Properties

Compound Name2-[(3E)-4-(3-chloro-4-methylphenyl)buta-1,3-dien-2-yl]-6-phenyl-N-propylaniline
PubChem CID142104019
Molecular FormulaC26H26ClN
Molecular Weight387.95 g/mol
Exact Mass387.18
IUPAC Name2-[(3E)-4-(3-chloro-4-methylphenyl)buta-1,3-dien-2-yl]-6-phenyl-N-propylaniline
SMILESC=C(/C=C/c1ccc(C)c(Cl)c1)c1cccc(-c2ccccc2)c1NCCC
InChIInChI=1S/C26H26ClN/c1-4-17-28-26-23(11-8-12-24(26)22-9-6-5-7-10-22)19(2)13-15-21-16-14-20(3)25(27)18-21/h5-16,18,28H,2,4,17H2,1,3H3/b15-13+
InChIKeyDDZCAMHRLUARHJ-FYWRMAATSA-N
XLogP7.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.95
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3-chloro-4-methylphenyl)-N-propylbut-3-en-1-amine
CID 107561083
(E)-3-[3-chloro-4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]phenyl]-N-hydroxyprop-2-enamide
CID 143209581
(2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562743
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
2-(butylamino)-3-phenylbenzamide
CID 69189466
2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 43357562
(E)-3-(3-chloro-4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
CID 38756154
2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
CID 76949973
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81369875
3-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77114008
(E)-3-(3-chloro-4-methylphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783784
4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]tricyclo[4.4.0.02,10]deca-1,3,5,7,9-pentaene
CID 145023526

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4-(3-chloro-4-methylphenyl)buta-1,3-dien-2-yl]-6-phenyl-N-propylaniline?
The IUPAC name of 2-[(3E)-4-(3-chloro-4-methylphenyl)buta-1,3-dien-2-yl]-6-phenyl-N-propylaniline (CID 142104019) is 2-[(3E)-4-(3-chloro-4-methylphenyl)buta-1,3-dien-2-yl]-6-phenyl-N-propylaniline.
What is the SMILES notation for 2-[(3E)-4-(3-chloro-4-methylphenyl)buta-1,3-dien-2-yl]-6-phenyl-N-propylaniline?
The canonical SMILES for 2-[(3E)-4-(3-chloro-4-methylphenyl)buta-1,3-dien-2-yl]-6-phenyl-N-propylaniline is C=C(/C=C/c1ccc(C)c(Cl)c1)c1cccc(-c2ccccc2)c1NCCC.
What is the InChIKey of 2-[(3E)-4-(3-chloro-4-methylphenyl)buta-1,3-dien-2-yl]-6-phenyl-N-propylaniline?
The InChIKey is DDZCAMHRLUARHJ-FYWRMAATSA-N. The full InChI is InChI=1S/C26H26ClN/c1-4-17-28-26-23(11-8-12-24(26)22-9-6-5-7-10-22)19(2)13-15-21-16-14-20(3)25(27)18-21/h5-16,18,28H,2,4,17H2,1,3H3/b15-13+.
What are the key properties of 2-[(3E)-4-(3-chloro-4-methylphenyl)buta-1,3-dien-2-yl]-6-phenyl-N-propylaniline?
2-[(3E)-4-(3-chloro-4-methylphenyl)buta-1,3-dien-2-yl]-6-phenyl-N-propylaniline has a molecular weight of 387.95 g/mol, XLogP of 7.86, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4-(3-chloro-4-methylphenyl)buta-1,3-dien-2-yl]-6-phenyl-N-propylaniline is sourced from PubChem (CID 142104019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).