5-chloro-4-[[1-(3-chloropropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-2-methoxybenzaldehyde

C26H28Cl2O4 — CID 175341447

IUPAC5-chloro-4-[[1-(3-chloropropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-2-methoxybenzaldehyde
SMILESCOc1cc(OCC2(OCCCCl)C=CC=C(c3ccccc3C)C2C)c(Cl)cc1C=O
InChIInChI=1S/C26H28Cl2O4/c1-18-8-4-5-9-21(18)22-10-6-11-26(19(22)2,32-13-7-12-27)17-31-25-15-24(30-3)20(16-29)14-23(25)28/h4-6,8-11,14-16,19H,7,12-13,17H2,1-3H3
InChIKeyDIXGUZBZSFRWQV-UHFFFAOYSA-N
MW475.41 g/mol
LogP6.52
Rot. Bonds10

About 5-chloro-4-[[1-(3-chloropropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-2-methoxybenzaldehyde

5-chloro-4-[[1-(3-chloropropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-2-methoxybenzaldehyde (PubChem CID 175341447) has the molecular formula C26H28Cl2O4 and a molecular weight of 475.41 g/mol. Its IUPAC name is 5-chloro-4-[[1-(3-chloropropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-2-methoxybenzaldehyde.

Molecular Properties

Compound Name5-chloro-4-[[1-(3-chloropropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-2-methoxybenzaldehyde
PubChem CID175341447
Molecular FormulaC26H28Cl2O4
Molecular Weight475.41 g/mol
Exact Mass474.14
IUPAC Name5-chloro-4-[[1-(3-chloropropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-2-methoxybenzaldehyde
SMILESCOc1cc(OCC2(OCCCCl)C=CC=C(c3ccccc3C)C2C)c(Cl)cc1C=O
InChIInChI=1S/C26H28Cl2O4/c1-18-8-4-5-9-21(18)22-10-6-11-26(19(22)2,32-13-7-12-27)17-31-25-15-24(30-3)20(16-29)14-23(25)28/h4-6,8-11,14-16,19H,7,12-13,17H2,1-3H3
InChIKeyDIXGUZBZSFRWQV-UHFFFAOYSA-N
XLogP6.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.41
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[1-(3-chloropropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-2-methoxybenzaldehyde?
The IUPAC name of 5-chloro-4-[[1-(3-chloropropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-2-methoxybenzaldehyde (CID 175341447) is 5-chloro-4-[[1-(3-chloropropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-2-methoxybenzaldehyde.
What is the SMILES notation for 5-chloro-4-[[1-(3-chloropropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-2-methoxybenzaldehyde?
The canonical SMILES for 5-chloro-4-[[1-(3-chloropropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-2-methoxybenzaldehyde is COc1cc(OCC2(OCCCCl)C=CC=C(c3ccccc3C)C2C)c(Cl)cc1C=O.
What is the InChIKey of 5-chloro-4-[[1-(3-chloropropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-2-methoxybenzaldehyde?
The InChIKey is DIXGUZBZSFRWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2O4/c1-18-8-4-5-9-21(18)22-10-6-11-26(19(22)2,32-13-7-12-27)17-31-25-15-24(30-3)20(16-29)14-23(25)28/h4-6,8-11,14-16,19H,7,12-13,17H2,1-3H3.
What are the key properties of 5-chloro-4-[[1-(3-chloropropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-2-methoxybenzaldehyde?
5-chloro-4-[[1-(3-chloropropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-2-methoxybenzaldehyde has a molecular weight of 475.41 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[1-(3-chloropropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-2-methoxybenzaldehyde is sourced from PubChem (CID 175341447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).