4-(chloromethyl)-7-methyl-7-[(1Z,3Z)-penta-1,3-dienyl]-6H-chromen-2-one

C16H17ClO2 — CID 144983843

IUPAC4-(chloromethyl)-7-methyl-7-[(1Z,3Z)-penta-1,3-dienyl]-6H-chromen-2-one
SMILESC/C=C\C=C/C1(C)C=c2oc(=O)cc(CCl)c2=CC1
InChIInChI=1S/C16H17ClO2/c1-3-4-5-7-16(2)8-6-13-12(11-17)9-15(18)19-14(13)10-16/h3-7,9-10H,8,11H2,1-2H3/b4-3-,7-5-
InChIKeyAKNKRTZKDDGFTP-MRWCJKGFSA-N
MW276.76 g/mol
LogP2.48
Rot. Bonds3

About 4-(chloromethyl)-7-methyl-7-[(1Z,3Z)-penta-1,3-dienyl]-6H-chromen-2-one

4-(chloromethyl)-7-methyl-7-[(1Z,3Z)-penta-1,3-dienyl]-6H-chromen-2-one (PubChem CID 144983843) has the molecular formula C16H17ClO2 and a molecular weight of 276.76 g/mol. Its IUPAC name is 4-(chloromethyl)-7-methyl-7-[(1Z,3Z)-penta-1,3-dienyl]-6H-chromen-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-7-methyl-7-[(1Z,3Z)-penta-1,3-dienyl]-6H-chromen-2-one
PubChem CID144983843
Molecular FormulaC16H17ClO2
Molecular Weight276.76 g/mol
Exact Mass276.09
IUPAC Name4-(chloromethyl)-7-methyl-7-[(1Z,3Z)-penta-1,3-dienyl]-6H-chromen-2-one
SMILESC/C=C\C=C/C1(C)C=c2oc(=O)cc(CCl)c2=CC1
InChIInChI=1S/C16H17ClO2/c1-3-4-5-7-16(2)8-6-13-12(11-17)9-15(18)19-14(13)10-16/h3-7,9-10H,8,11H2,1-2H3/b4-3-,7-5-
InChIKeyAKNKRTZKDDGFTP-MRWCJKGFSA-N
XLogP2.48
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylate
CID 163763017
(5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane
CID 143997241
(5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one
CID 143997242

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-7-methyl-7-[(1Z,3Z)-penta-1,3-dienyl]-6H-chromen-2-one?
The IUPAC name of 4-(chloromethyl)-7-methyl-7-[(1Z,3Z)-penta-1,3-dienyl]-6H-chromen-2-one (CID 144983843) is 4-(chloromethyl)-7-methyl-7-[(1Z,3Z)-penta-1,3-dienyl]-6H-chromen-2-one.
What is the SMILES notation for 4-(chloromethyl)-7-methyl-7-[(1Z,3Z)-penta-1,3-dienyl]-6H-chromen-2-one?
The canonical SMILES for 4-(chloromethyl)-7-methyl-7-[(1Z,3Z)-penta-1,3-dienyl]-6H-chromen-2-one is C/C=C\C=C/C1(C)C=c2oc(=O)cc(CCl)c2=CC1.
What is the InChIKey of 4-(chloromethyl)-7-methyl-7-[(1Z,3Z)-penta-1,3-dienyl]-6H-chromen-2-one?
The InChIKey is AKNKRTZKDDGFTP-MRWCJKGFSA-N. The full InChI is InChI=1S/C16H17ClO2/c1-3-4-5-7-16(2)8-6-13-12(11-17)9-15(18)19-14(13)10-16/h3-7,9-10H,8,11H2,1-2H3/b4-3-,7-5-.
What are the key properties of 4-(chloromethyl)-7-methyl-7-[(1Z,3Z)-penta-1,3-dienyl]-6H-chromen-2-one?
4-(chloromethyl)-7-methyl-7-[(1Z,3Z)-penta-1,3-dienyl]-6H-chromen-2-one has a molecular weight of 276.76 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-7-methyl-7-[(1Z,3Z)-penta-1,3-dienyl]-6H-chromen-2-one is sourced from PubChem (CID 144983843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).