6-chloro-3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene

C19H14Cl2O — CID 52942006

IUPAC6-chloro-3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene
SMILESClc1ccc(/C=C/C=C/C2=Cc3cc(Cl)ccc3OC2)cc1
InChIInChI=1S/C19H14Cl2O/c20-17-7-5-14(6-8-17)3-1-2-4-15-11-16-12-18(21)9-10-19(16)22-13-15/h1-12H,13H2/b3-1+,4-2+
InChIKeyZALYAVWPXQTTDY-ZPUQHVIOSA-N
MW329.23 g/mol
LogP6.04
Rot. Bonds3

About 6-chloro-3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene

6-chloro-3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene (PubChem CID 52942006) has the molecular formula C19H14Cl2O and a molecular weight of 329.23 g/mol. Its IUPAC name is 6-chloro-3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene.

Molecular Properties

Compound Name6-chloro-3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene
PubChem CID52942006
Molecular FormulaC19H14Cl2O
Molecular Weight329.23 g/mol
Exact Mass328.04
IUPAC Name6-chloro-3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene
SMILESClc1ccc(/C=C/C=C/C2=Cc3cc(Cl)ccc3OC2)cc1
InChIInChI=1S/C19H14Cl2O/c20-17-7-5-14(6-8-17)3-1-2-4-15-11-16-12-18(21)9-10-19(16)22-13-15/h1-12H,13H2/b3-1+,4-2+
InChIKeyZALYAVWPXQTTDY-ZPUQHVIOSA-N
XLogP6.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.23
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-2-(4-chlorophenyl)-3,4-dihydro-2H-1-benzopyran
CID 126331
2-(3'-Chlorobenzyloxy)phenylboronic acid
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4-Chloro-2-methylanisole
CID 76748
Benzene, 1-chloro-4-(phenylmethoxy)-
CID 139062
1-Chloro-4-((4-iodobenzyl)oxy)benzene
CID 65489731
{4-Chloro-2-[(4-chlorophenyl)ethynyl]phenoxy}acetic acid
CID 46865760
3-[(E)-styryl]-2H-chromene
CID 46935147
5-(4-Chloro-2-methylphenoxy)-2-(phenoxymethyl)pyran-4-one
CID 122192479
Benzyl o-chlorophenyl ether
CID 6421527
6-chloro-4-phenyl-2H-chromen-2-one
CID 46919141
1-(Benzyloxy)-2-(chloromethyl)benzene
CID 563507
5-Chloro-2,3-dihydro-1-benzofuran
CID 592964

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene?
The IUPAC name of 6-chloro-3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene (CID 52942006) is 6-chloro-3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene.
What is the SMILES notation for 6-chloro-3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene?
The canonical SMILES for 6-chloro-3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene is Clc1ccc(/C=C/C=C/C2=Cc3cc(Cl)ccc3OC2)cc1.
What is the InChIKey of 6-chloro-3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene?
The InChIKey is ZALYAVWPXQTTDY-ZPUQHVIOSA-N. The full InChI is InChI=1S/C19H14Cl2O/c20-17-7-5-14(6-8-17)3-1-2-4-15-11-16-12-18(21)9-10-19(16)22-13-15/h1-12H,13H2/b3-1+,4-2+.
What are the key properties of 6-chloro-3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene?
6-chloro-3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene has a molecular weight of 329.23 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene is sourced from PubChem (CID 52942006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).