4-hydroxy-3-[4-(2-methoxyphenyl)butyl]-7-phenylmethoxychromen-2-one

C27H26O5 — CID 54688506

IUPAC4-hydroxy-3-[4-(2-methoxyphenyl)butyl]-7-phenylmethoxychromen-2-one
SMILESCOc1ccccc1CCCCc1c(O)c2ccc(OCc3ccccc3)cc2oc1=O
InChIInChI=1S/C27H26O5/c1-30-24-14-8-6-12-20(24)11-5-7-13-23-26(28)22-16-15-21(17-25(22)32-27(23)29)31-18-19-9-3-2-4-10-19/h2-4,6,8-10,12,14-17,28H,5,7,11,13,18H2,1H3
InChIKeyUEVBQVZVXCNSBL-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.65
Rot. Bonds9

About 4-hydroxy-3-[4-(2-methoxyphenyl)butyl]-7-phenylmethoxychromen-2-one

4-hydroxy-3-[4-(2-methoxyphenyl)butyl]-7-phenylmethoxychromen-2-one (PubChem CID 54688506) has the molecular formula C27H26O5 and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-hydroxy-3-[4-(2-methoxyphenyl)butyl]-7-phenylmethoxychromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[4-(2-methoxyphenyl)butyl]-7-phenylmethoxychromen-2-one
PubChem CID54688506
Molecular FormulaC27H26O5
Molecular Weight430.50 g/mol
Exact Mass430.18
IUPAC Name4-hydroxy-3-[4-(2-methoxyphenyl)butyl]-7-phenylmethoxychromen-2-one
SMILESCOc1ccccc1CCCCc1c(O)c2ccc(OCc3ccccc3)cc2oc1=O
InChIInChI=1S/C27H26O5/c1-30-24-14-8-6-12-20(24)11-5-7-13-23-26(28)22-16-15-21(17-25(22)32-27(23)29)31-18-19-9-3-2-4-10-19/h2-4,6,8-10,12,14-17,28H,5,7,11,13,18H2,1H3
InChIKeyUEVBQVZVXCNSBL-UHFFFAOYSA-N
XLogP5.65
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-hydroxy-3-[4-(2-methoxyphenyl)butyl]-7-phenylmethoxychromen-2-one?
The IUPAC name of 4-hydroxy-3-[4-(2-methoxyphenyl)butyl]-7-phenylmethoxychromen-2-one (CID 54688506) is 4-hydroxy-3-[4-(2-methoxyphenyl)butyl]-7-phenylmethoxychromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[4-(2-methoxyphenyl)butyl]-7-phenylmethoxychromen-2-one?
The canonical SMILES for 4-hydroxy-3-[4-(2-methoxyphenyl)butyl]-7-phenylmethoxychromen-2-one is COc1ccccc1CCCCc1c(O)c2ccc(OCc3ccccc3)cc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[4-(2-methoxyphenyl)butyl]-7-phenylmethoxychromen-2-one?
The InChIKey is UEVBQVZVXCNSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O5/c1-30-24-14-8-6-12-20(24)11-5-7-13-23-26(28)22-16-15-21(17-25(22)32-27(23)29)31-18-19-9-3-2-4-10-19/h2-4,6,8-10,12,14-17,28H,5,7,11,13,18H2,1H3.
What are the key properties of 4-hydroxy-3-[4-(2-methoxyphenyl)butyl]-7-phenylmethoxychromen-2-one?
4-hydroxy-3-[4-(2-methoxyphenyl)butyl]-7-phenylmethoxychromen-2-one has a molecular weight of 430.50 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[4-(2-methoxyphenyl)butyl]-7-phenylmethoxychromen-2-one is sourced from PubChem (CID 54688506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).