2-[4-(4-chlorobutoxy)phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one

C35H39ClO7 — CID 22595700

IUPAC2-[4-(4-chlorobutoxy)phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one
SMILESO=C1c2ccc(OC3CCCCO3)cc2OC(c2ccc(OCCCCCl)cc2)C1c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C35H39ClO7/c36-19-3-6-20-38-26-13-11-25(12-14-26)35-33(24-9-15-27(16-10-24)41-31-7-1-4-21-39-31)34(37)29-18-17-28(23-30(29)43-35)42-32-8-2-5-22-40-32/h9-18,23,31-33,35H,1-8,19-22H2
InChIKeySYJODIOUFKDFBW-UHFFFAOYSA-N
MW607.14 g/mol
LogP8.00
Rot. Bonds11

About 2-[4-(4-chlorobutoxy)phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one

2-[4-(4-chlorobutoxy)phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one (PubChem CID 22595700) has the molecular formula C35H39ClO7 and a molecular weight of 607.14 g/mol. Its IUPAC name is 2-[4-(4-chlorobutoxy)phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-[4-(4-chlorobutoxy)phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one
PubChem CID22595700
Molecular FormulaC35H39ClO7
Molecular Weight607.14 g/mol
Exact Mass606.24
IUPAC Name2-[4-(4-chlorobutoxy)phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one
SMILESO=C1c2ccc(OC3CCCCO3)cc2OC(c2ccc(OCCCCCl)cc2)C1c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C35H39ClO7/c36-19-3-6-20-38-26-13-11-25(12-14-26)35-33(24-9-15-27(16-10-24)41-31-7-1-4-21-39-31)34(37)29-18-17-28(23-30(29)43-35)42-32-8-2-5-22-40-32/h9-18,23,31-33,35H,1-8,19-22H2
InChIKeySYJODIOUFKDFBW-UHFFFAOYSA-N
XLogP8.00
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.14
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobutoxy)phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 2-[4-(4-chlorobutoxy)phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one (CID 22595700) is 2-[4-(4-chlorobutoxy)phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-[4-(4-chlorobutoxy)phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-[4-(4-chlorobutoxy)phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one is O=C1c2ccc(OC3CCCCO3)cc2OC(c2ccc(OCCCCCl)cc2)C1c1ccc(OC2CCCCO2)cc1.
What is the InChIKey of 2-[4-(4-chlorobutoxy)phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one?
The InChIKey is SYJODIOUFKDFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClO7/c36-19-3-6-20-38-26-13-11-25(12-14-26)35-33(24-9-15-27(16-10-24)41-31-7-1-4-21-39-31)34(37)29-18-17-28(23-30(29)43-35)42-32-8-2-5-22-40-32/h9-18,23,31-33,35H,1-8,19-22H2.
What are the key properties of 2-[4-(4-chlorobutoxy)phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one?
2-[4-(4-chlorobutoxy)phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one has a molecular weight of 607.14 g/mol, XLogP of 8.00, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobutoxy)phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 22595700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).