1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(E)-5-[2-(methoxymethoxy)phenyl]pent-4-enoxy]phenyl]ethenyl]benzene

C31H36O7 — CID 72696900

IUPAC1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(E)-5-[2-(methoxymethoxy)phenyl]pent-4-enoxy]phenyl]ethenyl]benzene
SMILESCOCOc1ccccc1/C=C/CCCOc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc1OC
InChIInChI=1S/C31H36O7/c1-32-22-38-26-13-9-8-12-25(26)11-7-6-10-18-37-28-19-23(16-17-27(28)33-2)14-15-24-20-29(34-3)31(36-5)30(21-24)35-4/h7-9,11-17,19-21H,6,10,18,22H2,1-5H3/b11-7+,15-14-
InChIKeyKEQLLCCBCHWRBZ-XBOVJTPTSA-N
MW520.62 g/mol
LogP6.75
Rot. Bonds15

About 1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(E)-5-[2-(methoxymethoxy)phenyl]pent-4-enoxy]phenyl]ethenyl]benzene

1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(E)-5-[2-(methoxymethoxy)phenyl]pent-4-enoxy]phenyl]ethenyl]benzene (PubChem CID 72696900) has the molecular formula C31H36O7 and a molecular weight of 520.62 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(E)-5-[2-(methoxymethoxy)phenyl]pent-4-enoxy]phenyl]ethenyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(E)-5-[2-(methoxymethoxy)phenyl]pent-4-enoxy]phenyl]ethenyl]benzene
PubChem CID72696900
Molecular FormulaC31H36O7
Molecular Weight520.62 g/mol
Exact Mass520.25
IUPAC Name1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(E)-5-[2-(methoxymethoxy)phenyl]pent-4-enoxy]phenyl]ethenyl]benzene
SMILESCOCOc1ccccc1/C=C/CCCOc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc1OC
InChIInChI=1S/C31H36O7/c1-32-22-38-26-13-9-8-12-25(26)11-7-6-10-18-37-28-19-23(16-17-27(28)33-2)14-15-24-20-29(34-3)31(36-5)30(21-24)35-4/h7-9,11-17,19-21H,6,10,18,22H2,1-5H3/b11-7+,15-14-
InChIKeyKEQLLCCBCHWRBZ-XBOVJTPTSA-N
XLogP6.75
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(E)-5-[2-(methoxymethoxy)phenyl]pent-4-enoxy]phenyl]ethenyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(E)-5-[2-(methoxymethoxy)phenyl]pent-4-enoxy]phenyl]ethenyl]benzene (CID 72696900) is 1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(E)-5-[2-(methoxymethoxy)phenyl]pent-4-enoxy]phenyl]ethenyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(E)-5-[2-(methoxymethoxy)phenyl]pent-4-enoxy]phenyl]ethenyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(E)-5-[2-(methoxymethoxy)phenyl]pent-4-enoxy]phenyl]ethenyl]benzene is COCOc1ccccc1/C=C/CCCOc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc1OC.
What is the InChIKey of 1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(E)-5-[2-(methoxymethoxy)phenyl]pent-4-enoxy]phenyl]ethenyl]benzene?
The InChIKey is KEQLLCCBCHWRBZ-XBOVJTPTSA-N. The full InChI is InChI=1S/C31H36O7/c1-32-22-38-26-13-9-8-12-25(26)11-7-6-10-18-37-28-19-23(16-17-27(28)33-2)14-15-24-20-29(34-3)31(36-5)30(21-24)35-4/h7-9,11-17,19-21H,6,10,18,22H2,1-5H3/b11-7+,15-14-.
What are the key properties of 1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(E)-5-[2-(methoxymethoxy)phenyl]pent-4-enoxy]phenyl]ethenyl]benzene?
1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(E)-5-[2-(methoxymethoxy)phenyl]pent-4-enoxy]phenyl]ethenyl]benzene has a molecular weight of 520.62 g/mol, XLogP of 6.75, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(E)-5-[2-(methoxymethoxy)phenyl]pent-4-enoxy]phenyl]ethenyl]benzene is sourced from PubChem (CID 72696900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).