5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentylchromen-2-one

C23H26O4 — CID 70677953

IUPAC5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentylchromen-2-one
SMILESCCCCCc1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1
InChIInChI=1S/C23H26O4/c1-4-5-6-9-16-12-21(26-3)19-15-18(23(24)27-22(19)13-16)14-17-10-7-8-11-20(17)25-2/h7-8,10-13,15H,4-6,9,14H2,1-3H3
InChIKeyVZYCAUIYIZSPQY-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.13
Rot. Bonds8

About 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentylchromen-2-one

5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentylchromen-2-one (PubChem CID 70677953) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentylchromen-2-one.

Molecular Properties

Compound Name5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentylchromen-2-one
PubChem CID70677953
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentylchromen-2-one
SMILESCCCCCc1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1
InChIInChI=1S/C23H26O4/c1-4-5-6-9-16-12-21(26-3)19-15-18(23(24)27-22(19)13-16)14-17-10-7-8-11-20(17)25-2/h7-8,10-13,15H,4-6,9,14H2,1-3H3
InChIKeyVZYCAUIYIZSPQY-UHFFFAOYSA-N
XLogP5.13
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentylchromen-2-one?
The IUPAC name of 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentylchromen-2-one (CID 70677953) is 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentylchromen-2-one.
What is the SMILES notation for 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentylchromen-2-one?
The canonical SMILES for 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentylchromen-2-one is CCCCCc1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1.
What is the InChIKey of 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentylchromen-2-one?
The InChIKey is VZYCAUIYIZSPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-4-5-6-9-16-12-21(26-3)19-15-18(23(24)27-22(19)13-16)14-17-10-7-8-11-20(17)25-2/h7-8,10-13,15H,4-6,9,14H2,1-3H3.
What are the key properties of 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentylchromen-2-one?
5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentylchromen-2-one has a molecular weight of 366.46 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentylchromen-2-one is sourced from PubChem (CID 70677953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).