1-[3-(diethoxymethyl)cyclohexa-1,3-dien-1-yl]-4-phenylmethoxybenzene

C24H28O3 — CID 173221594

IUPAC1-[3-(diethoxymethyl)cyclohexa-1,3-dien-1-yl]-4-phenylmethoxybenzene
SMILESCCOC(OCC)C1=CCCC(c2ccc(OCc3ccccc3)cc2)=C1
InChIInChI=1S/C24H28O3/c1-3-25-24(26-4-2)22-12-8-11-21(17-22)20-13-15-23(16-14-20)27-18-19-9-6-5-7-10-19/h5-7,9-10,12-17,24H,3-4,8,11,18H2,1-2H3
InChIKeyDRLRZAVSPVPTFA-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.77
Rot. Bonds9

About 1-[3-(diethoxymethyl)cyclohexa-1,3-dien-1-yl]-4-phenylmethoxybenzene

1-[3-(diethoxymethyl)cyclohexa-1,3-dien-1-yl]-4-phenylmethoxybenzene (PubChem CID 173221594) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[3-(diethoxymethyl)cyclohexa-1,3-dien-1-yl]-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-[3-(diethoxymethyl)cyclohexa-1,3-dien-1-yl]-4-phenylmethoxybenzene
PubChem CID173221594
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Name1-[3-(diethoxymethyl)cyclohexa-1,3-dien-1-yl]-4-phenylmethoxybenzene
SMILESCCOC(OCC)C1=CCCC(c2ccc(OCc3ccccc3)cc2)=C1
InChIInChI=1S/C24H28O3/c1-3-25-24(26-4-2)22-12-8-11-21(17-22)20-13-15-23(16-14-20)27-18-19-9-6-5-7-10-19/h5-7,9-10,12-17,24H,3-4,8,11,18H2,1-2H3
InChIKeyDRLRZAVSPVPTFA-UHFFFAOYSA-N
XLogP5.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(cyclobuten-1-yl)-3-phenylmethoxybenzene
CID 102186387
2-(diethoxymethyl)-1-methyl-4-phenylmethoxybenzene
CID 3847093
ethene;1-ethoxy-4-phenylmethoxybenzene
CID 174705965
[1-methyl-4-(4-phenylmethoxyphenyl)cyclohex-3-en-1-yl]methanol
CID 18436343
fluoromethane;1-methyl-4-phenylmethoxybenzene
CID 91304163
1-phenylmethoxy-4-propoxybenzene
CID 10728874
1-[2-(2,2-diethoxyethoxy)ethyl]-4-phenylmethoxybenzene
CID 132531282
4-(4-phenylmethoxyphenyl)-2,3-dihydropyridine
CID 172710264
1-phenylmethoxy-4-(2-propan-2-yloxyethoxy)benzene
CID 58914302
1-[4-(4-phenylmethoxyphenyl)phenyl]propan-2-ol
CID 18927881
2,4-diethoxy-1-(4-phenylmethoxyphenyl)benzene
CID 54039072
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethoxymethyl)cyclohexa-1,3-dien-1-yl]-4-phenylmethoxybenzene?
The IUPAC name of 1-[3-(diethoxymethyl)cyclohexa-1,3-dien-1-yl]-4-phenylmethoxybenzene (CID 173221594) is 1-[3-(diethoxymethyl)cyclohexa-1,3-dien-1-yl]-4-phenylmethoxybenzene.
What is the SMILES notation for 1-[3-(diethoxymethyl)cyclohexa-1,3-dien-1-yl]-4-phenylmethoxybenzene?
The canonical SMILES for 1-[3-(diethoxymethyl)cyclohexa-1,3-dien-1-yl]-4-phenylmethoxybenzene is CCOC(OCC)C1=CCCC(c2ccc(OCc3ccccc3)cc2)=C1.
What is the InChIKey of 1-[3-(diethoxymethyl)cyclohexa-1,3-dien-1-yl]-4-phenylmethoxybenzene?
The InChIKey is DRLRZAVSPVPTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3/c1-3-25-24(26-4-2)22-12-8-11-21(17-22)20-13-15-23(16-14-20)27-18-19-9-6-5-7-10-19/h5-7,9-10,12-17,24H,3-4,8,11,18H2,1-2H3.
What are the key properties of 1-[3-(diethoxymethyl)cyclohexa-1,3-dien-1-yl]-4-phenylmethoxybenzene?
1-[3-(diethoxymethyl)cyclohexa-1,3-dien-1-yl]-4-phenylmethoxybenzene has a molecular weight of 364.49 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethoxymethyl)cyclohexa-1,3-dien-1-yl]-4-phenylmethoxybenzene is sourced from PubChem (CID 173221594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).