6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one

C25H21ClO4 — CID 7746607

IUPAC6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one
SMILESCc1ccc(OCCCOc2c(-c3ccccc3)oc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C25H21ClO4/c1-17-8-11-20(12-9-17)28-14-5-15-29-25-23(27)21-16-19(26)10-13-22(21)30-24(25)18-6-3-2-4-7-18/h2-4,6-13,16H,5,14-15H2,1H3
InChIKeyLABRMMOBZSTVKM-UHFFFAOYSA-N
MW420.89 g/mol
LogP6.27
Rot. Bonds7

About 6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one

6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one (PubChem CID 7746607) has the molecular formula C25H21ClO4 and a molecular weight of 420.89 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one
PubChem CID7746607
Molecular FormulaC25H21ClO4
Molecular Weight420.89 g/mol
Exact Mass420.11
IUPAC Name6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one
SMILESCc1ccc(OCCCOc2c(-c3ccccc3)oc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C25H21ClO4/c1-17-8-11-20(12-9-17)28-14-5-15-29-25-23(27)21-16-19(26)10-13-22(21)30-24(25)18-6-3-2-4-7-18/h2-4,6-13,16H,5,14-15H2,1H3
InChIKeyLABRMMOBZSTVKM-UHFFFAOYSA-N
XLogP6.27
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.89
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-ethoxy-2-(4-methylphenyl)chromen-4-one
CID 7746663
6-chloro-3-[(4-chlorophenyl)methoxy]-2-(4-methylphenyl)chromen-4-one
CID 7746678
6-chloro-3-[(2-fluorophenyl)methoxy]-2-(4-methylphenyl)chromen-4-one
CID 7746679
2-methoxyethyl 2-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxyacetate
CID 7746637
6-chloro-3-[(2,4-dichlorophenyl)methoxy]-2-phenylchromen-4-one
CID 21000206
6-chloro-2-phenyl-3-propan-2-yloxychromen-4-one
CID 7746601
(6-chloro-4-oxo-2-phenylchromen-3-yl) ethyl carbonate
CID 7746589
methyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate
CID 101197009
6-chloro-2-(4-chlorophenyl)-3-[(3-chlorophenyl)methoxy]chromen-4-one
CID 21000417
6-bromo-2-(4-chlorophenyl)-3-propoxychromen-4-one
CID 56994559
3-[4-(5-chloro-3-methyl-1-benzofuran-2-yl)phenoxy]-N,N-dimethylpropan-1-amine
CID 171638832
6-chloro-2-(5-methylfuran-2-yl)-3-phenylmethoxychromen-4-one
CID 10406627

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one?
The IUPAC name of 6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one (CID 7746607) is 6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one?
The canonical SMILES for 6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one is Cc1ccc(OCCCOc2c(-c3ccccc3)oc3ccc(Cl)cc3c2=O)cc1.
What is the InChIKey of 6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one?
The InChIKey is LABRMMOBZSTVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClO4/c1-17-8-11-20(12-9-17)28-14-5-15-29-25-23(27)21-16-19(26)10-13-22(21)30-24(25)18-6-3-2-4-7-18/h2-4,6-13,16H,5,14-15H2,1H3.
What are the key properties of 6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one?
6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one has a molecular weight of 420.89 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 7746607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).