4-[3-[4-(3,4-dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene

C24H30O5 — CID 75041513

IUPAC4-[3-[4-(3,4-dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene
SMILESCOc1ccc(C=CCCOC(C)C=Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C24H30O5/c1-18(9-10-20-12-14-22(26-3)24(17-20)28-5)29-15-7-6-8-19-11-13-21(25-2)23(16-19)27-4/h6,8-14,16-18H,7,15H2,1-5H3
InChIKeyRTZZXNQCBVVMGU-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.24
Rot. Bonds11

About 4-[3-[4-(3,4-dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene

4-[3-[4-(3,4-dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene (PubChem CID 75041513) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 4-[3-[4-(3,4-dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-[3-[4-(3,4-dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene
PubChem CID75041513
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name4-[3-[4-(3,4-dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene
SMILESCOc1ccc(C=CCCOC(C)C=Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C24H30O5/c1-18(9-10-20-12-14-22(26-3)24(17-20)28-5)29-15-7-6-8-19-11-13-21(25-2)23(16-19)27-4/h6,8-14,16-18H,7,15H2,1-5H3
InChIKeyRTZZXNQCBVVMGU-UHFFFAOYSA-N
XLogP5.24
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethoxy-4-[(E)-pent-1-enyl]benzene
CID 12892889
4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene
CID 122188364
4-(3,4-dimethoxyphenyl)but-3-enyl hydrogen sulfate
CID 162818086
(2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol
CID 162958577
(E)-6-(3,4-dimethoxyphenyl)-2-methylhex-5-en-2-ol
CID 98016041
(E)-4-(3,4-dimethoxyphenyl)but-3-enal
CID 87333792
4-(3,4-dimethoxyphenyl)-N-propylbut-3-en-1-amine
CID 79593408
(E,1S)-1-amino-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol
CID 124638889
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
4-[4-(difluoromethoxy)-3-methoxyphenyl]but-3-en-1-amine
CID 76996810
(E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine
CID 63970735
4-(4-ethoxy-3-methoxyphenyl)but-3-en-1-amine
CID 76996860

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3,4-dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene?
The IUPAC name of 4-[3-[4-(3,4-dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene (CID 75041513) is 4-[3-[4-(3,4-dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene.
What is the SMILES notation for 4-[3-[4-(3,4-dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene?
The canonical SMILES for 4-[3-[4-(3,4-dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene is COc1ccc(C=CCCOC(C)C=Cc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 4-[3-[4-(3,4-dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene?
The InChIKey is RTZZXNQCBVVMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c1-18(9-10-20-12-14-22(26-3)24(17-20)28-5)29-15-7-6-8-19-11-13-21(25-2)23(16-19)27-4/h6,8-14,16-18H,7,15H2,1-5H3.
What are the key properties of 4-[3-[4-(3,4-dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene?
4-[3-[4-(3,4-dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene has a molecular weight of 398.50 g/mol, XLogP of 5.24, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3,4-dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene is sourced from PubChem (CID 75041513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).