7-[4-(2-chloro-4-cyclohexylphenyl)butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde

C26H31ClO3 — CID 142158577

IUPAC7-[4-(2-chloro-4-cyclohexylphenyl)butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde
SMILESO=CC1CCc2ccc(OCCCCc3ccc(C4CCCCC4)cc3Cl)cc2O1
InChIInChI=1S/C26H31ClO3/c27-25-16-22(19-6-2-1-3-7-19)10-9-20(25)8-4-5-15-29-23-13-11-21-12-14-24(18-28)30-26(21)17-23/h9-11,13,16-19,24H,1-8,12,14-15H2
InChIKeyNGMZMLIAXANYGO-UHFFFAOYSA-N
MW426.98 g/mol
LogP6.68
Rot. Bonds8

About 7-[4-(2-chloro-4-cyclohexylphenyl)butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde

7-[4-(2-chloro-4-cyclohexylphenyl)butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde (PubChem CID 142158577) has the molecular formula C26H31ClO3 and a molecular weight of 426.98 g/mol. Its IUPAC name is 7-[4-(2-chloro-4-cyclohexylphenyl)butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde.

Molecular Properties

Compound Name7-[4-(2-chloro-4-cyclohexylphenyl)butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde
PubChem CID142158577
Molecular FormulaC26H31ClO3
Molecular Weight426.98 g/mol
Exact Mass426.20
IUPAC Name7-[4-(2-chloro-4-cyclohexylphenyl)butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde
SMILESO=CC1CCc2ccc(OCCCCc3ccc(C4CCCCC4)cc3Cl)cc2O1
InChIInChI=1S/C26H31ClO3/c27-25-16-22(19-6-2-1-3-7-19)10-9-20(25)8-4-5-15-29-23-13-11-21-12-14-24(18-28)30-26(21)17-23/h9-11,13,16-19,24H,1-8,12,14-15H2
InChIKeyNGMZMLIAXANYGO-UHFFFAOYSA-N
XLogP6.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.98
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde
CID 142158555
7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde;ethane
CID 142158551
7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 14329756
1-cyclohexyl-4-heptoxybenzene
CID 56628106
4-cyclohexyl-2-fluoro-1-pentylbenzene
CID 59931429
2-(4-cyclohexylphenoxy)ethylazanium
CID 7273660
2-(4-cyclohexylphenoxy)ethanamine
CID 542015
1-cyclohexyl-4-(2-phenoxyethoxy)benzene
CID 14047825
6-cyclohexyl-2,3-dihydroinden-1-one
CID 125481421
2-(2-butyl-4-cycloheptylphenoxy)ethanol
CID 22374418
6-(4-chlorobutoxy)-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde
CID 175581252
1-(2-chloro-4-cyclohexylphenyl)ethanone
CID 56998261

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-chloro-4-cyclohexylphenyl)butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde?
The IUPAC name of 7-[4-(2-chloro-4-cyclohexylphenyl)butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde (CID 142158577) is 7-[4-(2-chloro-4-cyclohexylphenyl)butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde.
What is the SMILES notation for 7-[4-(2-chloro-4-cyclohexylphenyl)butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde?
The canonical SMILES for 7-[4-(2-chloro-4-cyclohexylphenyl)butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde is O=CC1CCc2ccc(OCCCCc3ccc(C4CCCCC4)cc3Cl)cc2O1.
What is the InChIKey of 7-[4-(2-chloro-4-cyclohexylphenyl)butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde?
The InChIKey is NGMZMLIAXANYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClO3/c27-25-16-22(19-6-2-1-3-7-19)10-9-20(25)8-4-5-15-29-23-13-11-21-12-14-24(18-28)30-26(21)17-23/h9-11,13,16-19,24H,1-8,12,14-15H2.
What are the key properties of 7-[4-(2-chloro-4-cyclohexylphenyl)butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde?
7-[4-(2-chloro-4-cyclohexylphenyl)butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde has a molecular weight of 426.98 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-chloro-4-cyclohexylphenyl)butoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde is sourced from PubChem (CID 142158577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).