[4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-oxoprop-1-enyl]phenyl] 6-chloropyridine-3-carboxylate

C27H24ClNO6 — CID 164620608

IUPAC[4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-oxoprop-1-enyl]phenyl] 6-chloropyridine-3-carboxylate
SMILESCOc1cc2c(c(O)c1C(=O)/C=C/c1ccc(OC(=O)c3ccc(Cl)nc3)cc1)CCC(C)(C)O2
InChIInChI=1S/C27H24ClNO6/c1-27(2)13-12-19-21(35-27)14-22(33-3)24(25(19)31)20(30)10-6-16-4-8-18(9-5-16)34-26(32)17-7-11-23(28)29-15-17/h4-11,14-15,31H,12-13H2,1-3H3/b10-6+
InChIKeyMAAGZNSSFXVSOW-UXBLZVDNSA-N
MW493.94 g/mol
LogP5.67
Rot. Bonds6

About [4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-oxoprop-1-enyl]phenyl] 6-chloropyridine-3-carboxylate

[4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-oxoprop-1-enyl]phenyl] 6-chloropyridine-3-carboxylate (PubChem CID 164620608) has the molecular formula C27H24ClNO6 and a molecular weight of 493.94 g/mol. Its IUPAC name is [4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-oxoprop-1-enyl]phenyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-oxoprop-1-enyl]phenyl] 6-chloropyridine-3-carboxylate
PubChem CID164620608
Molecular FormulaC27H24ClNO6
Molecular Weight493.94 g/mol
Exact Mass493.13
IUPAC Name[4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-oxoprop-1-enyl]phenyl] 6-chloropyridine-3-carboxylate
SMILESCOc1cc2c(c(O)c1C(=O)/C=C/c1ccc(OC(=O)c3ccc(Cl)nc3)cc1)CCC(C)(C)O2
InChIInChI=1S/C27H24ClNO6/c1-27(2)13-12-19-21(35-27)14-22(33-3)24(25(19)31)20(30)10-6-16-4-8-18(9-5-16)34-26(32)17-7-11-23(28)29-15-17/h4-11,14-15,31H,12-13H2,1-3H3/b10-6+
InChIKeyMAAGZNSSFXVSOW-UXBLZVDNSA-N
XLogP5.67
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.94
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-oxoprop-1-enyl]phenyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-oxoprop-1-enyl]phenyl] 6-chloropyridine-3-carboxylate (CID 164620608) is [4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-oxoprop-1-enyl]phenyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-oxoprop-1-enyl]phenyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-oxoprop-1-enyl]phenyl] 6-chloropyridine-3-carboxylate is COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(OC(=O)c3ccc(Cl)nc3)cc1)CCC(C)(C)O2.
What is the InChIKey of [4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-oxoprop-1-enyl]phenyl] 6-chloropyridine-3-carboxylate?
The InChIKey is MAAGZNSSFXVSOW-UXBLZVDNSA-N. The full InChI is InChI=1S/C27H24ClNO6/c1-27(2)13-12-19-21(35-27)14-22(33-3)24(25(19)31)20(30)10-6-16-4-8-18(9-5-16)34-26(32)17-7-11-23(28)29-15-17/h4-11,14-15,31H,12-13H2,1-3H3/b10-6+.
What are the key properties of [4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-oxoprop-1-enyl]phenyl] 6-chloropyridine-3-carboxylate?
[4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-oxoprop-1-enyl]phenyl] 6-chloropyridine-3-carboxylate has a molecular weight of 493.94 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-oxoprop-1-enyl]phenyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 164620608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).