3-[(2Z,4Z)-5-chlorohepta-2,4-dien-4-yl]-9-methoxy-2,3-dihydro-1H-benzo[f]chromene

C21H23ClO2 — CID 145071157

IUPAC3-[(2Z,4Z)-5-chlorohepta-2,4-dien-4-yl]-9-methoxy-2,3-dihydro-1H-benzo[f]chromene
SMILESC/C=C\C(=C(\Cl)CC)C1CCc2c(ccc3ccc(OC)cc23)O1
InChIInChI=1S/C21H23ClO2/c1-4-6-17(19(22)5-2)21-12-10-16-18-13-15(23-3)9-7-14(18)8-11-20(16)24-21/h4,6-9,11,13,21H,5,10,12H2,1-3H3/b6-4-,19-17-
InChIKeyOBVGWRFNKVSPGF-HQXVDDKPSA-N
MW342.87 g/mol
LogP6.02
Rot. Bonds4

About 3-[(2Z,4Z)-5-chlorohepta-2,4-dien-4-yl]-9-methoxy-2,3-dihydro-1H-benzo[f]chromene

3-[(2Z,4Z)-5-chlorohepta-2,4-dien-4-yl]-9-methoxy-2,3-dihydro-1H-benzo[f]chromene (PubChem CID 145071157) has the molecular formula C21H23ClO2 and a molecular weight of 342.87 g/mol. Its IUPAC name is 3-[(2Z,4Z)-5-chlorohepta-2,4-dien-4-yl]-9-methoxy-2,3-dihydro-1H-benzo[f]chromene.

Molecular Properties

Compound Name3-[(2Z,4Z)-5-chlorohepta-2,4-dien-4-yl]-9-methoxy-2,3-dihydro-1H-benzo[f]chromene
PubChem CID145071157
Molecular FormulaC21H23ClO2
Molecular Weight342.87 g/mol
Exact Mass342.14
IUPAC Name3-[(2Z,4Z)-5-chlorohepta-2,4-dien-4-yl]-9-methoxy-2,3-dihydro-1H-benzo[f]chromene
SMILESC/C=C\C(=C(\Cl)CC)C1CCc2c(ccc3ccc(OC)cc23)O1
InChIInChI=1S/C21H23ClO2/c1-4-6-17(19(22)5-2)21-12-10-16-18-13-15(23-3)9-7-14(18)8-11-20(16)24-21/h4,6-9,11,13,21H,5,10,12H2,1-3H3/b6-4-,19-17-
InChIKeyOBVGWRFNKVSPGF-HQXVDDKPSA-N
XLogP6.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.87
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4Z)-5-chlorohepta-2,4-dien-4-yl]-9-methoxy-2,3-dihydro-1H-benzo[f]chromene?
The IUPAC name of 3-[(2Z,4Z)-5-chlorohepta-2,4-dien-4-yl]-9-methoxy-2,3-dihydro-1H-benzo[f]chromene (CID 145071157) is 3-[(2Z,4Z)-5-chlorohepta-2,4-dien-4-yl]-9-methoxy-2,3-dihydro-1H-benzo[f]chromene.
What is the SMILES notation for 3-[(2Z,4Z)-5-chlorohepta-2,4-dien-4-yl]-9-methoxy-2,3-dihydro-1H-benzo[f]chromene?
The canonical SMILES for 3-[(2Z,4Z)-5-chlorohepta-2,4-dien-4-yl]-9-methoxy-2,3-dihydro-1H-benzo[f]chromene is C/C=C\C(=C(\Cl)CC)C1CCc2c(ccc3ccc(OC)cc23)O1.
What is the InChIKey of 3-[(2Z,4Z)-5-chlorohepta-2,4-dien-4-yl]-9-methoxy-2,3-dihydro-1H-benzo[f]chromene?
The InChIKey is OBVGWRFNKVSPGF-HQXVDDKPSA-N. The full InChI is InChI=1S/C21H23ClO2/c1-4-6-17(19(22)5-2)21-12-10-16-18-13-15(23-3)9-7-14(18)8-11-20(16)24-21/h4,6-9,11,13,21H,5,10,12H2,1-3H3/b6-4-,19-17-.
What are the key properties of 3-[(2Z,4Z)-5-chlorohepta-2,4-dien-4-yl]-9-methoxy-2,3-dihydro-1H-benzo[f]chromene?
3-[(2Z,4Z)-5-chlorohepta-2,4-dien-4-yl]-9-methoxy-2,3-dihydro-1H-benzo[f]chromene has a molecular weight of 342.87 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,4Z)-5-chlorohepta-2,4-dien-4-yl]-9-methoxy-2,3-dihydro-1H-benzo[f]chromene is sourced from PubChem (CID 145071157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).