2-[4-chloro-3-[(2Z,4E)-5-methoxy-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

C21H27ClO4 — CID 143209501

IUPAC2-[4-chloro-3-[(2Z,4E)-5-methoxy-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESC/C=C\C(=C/C=C/OC)Cc1cc(C2CC(O)CC(CO)O2)ccc1Cl
InChIInChI=1S/C21H27ClO4/c1-3-5-15(6-4-9-25-2)10-17-11-16(7-8-20(17)22)21-13-18(24)12-19(14-23)26-21/h3-9,11,18-19,21,23-24H,10,12-14H2,1-2H3/b5-3-,9-4+,15-6+
InChIKeyKRUYDMLRPUHXGS-HQHKTLMISA-N
MW378.90 g/mol
LogP4.12
Rot. Bonds7

About 2-[4-chloro-3-[(2Z,4E)-5-methoxy-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

2-[4-chloro-3-[(2Z,4E)-5-methoxy-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 143209501) has the molecular formula C21H27ClO4 and a molecular weight of 378.90 g/mol. Its IUPAC name is 2-[4-chloro-3-[(2Z,4E)-5-methoxy-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[4-chloro-3-[(2Z,4E)-5-methoxy-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID143209501
Molecular FormulaC21H27ClO4
Molecular Weight378.90 g/mol
Exact Mass378.16
IUPAC Name2-[4-chloro-3-[(2Z,4E)-5-methoxy-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESC/C=C\C(=C/C=C/OC)Cc1cc(C2CC(O)CC(CO)O2)ccc1Cl
InChIInChI=1S/C21H27ClO4/c1-3-5-15(6-4-9-25-2)10-17-11-16(7-8-20(17)22)21-13-18(24)12-19(14-23)26-21/h3-9,11,18-19,21,23-24H,10,12-14H2,1-2H3/b5-3-,9-4+,15-6+
InChIKeyKRUYDMLRPUHXGS-HQHKTLMISA-N
XLogP4.12
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(2Z,4E)-5-methoxy-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[4-chloro-3-[(2Z,4E)-5-methoxy-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (CID 143209501) is 2-[4-chloro-3-[(2Z,4E)-5-methoxy-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 2-[4-chloro-3-[(2Z,4E)-5-methoxy-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[4-chloro-3-[(2Z,4E)-5-methoxy-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is C/C=C\C(=C/C=C/OC)Cc1cc(C2CC(O)CC(CO)O2)ccc1Cl.
What is the InChIKey of 2-[4-chloro-3-[(2Z,4E)-5-methoxy-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is KRUYDMLRPUHXGS-HQHKTLMISA-N. The full InChI is InChI=1S/C21H27ClO4/c1-3-5-15(6-4-9-25-2)10-17-11-16(7-8-20(17)22)21-13-18(24)12-19(14-23)26-21/h3-9,11,18-19,21,23-24H,10,12-14H2,1-2H3/b5-3-,9-4+,15-6+.
What are the key properties of 2-[4-chloro-3-[(2Z,4E)-5-methoxy-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
2-[4-chloro-3-[(2Z,4E)-5-methoxy-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]phenyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 378.90 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(2Z,4E)-5-methoxy-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 143209501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).