(E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-[3-[5-(3-hydroxyphenyl)-1,3-oxazol-2-yl]phenyl]prop-2-en-1-one

C34H31NO5 — CID 90676336

IUPAC(E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-[3-[5-(3-hydroxyphenyl)-1,3-oxazol-2-yl]phenyl]prop-2-en-1-one
SMILESCC(C)=CCCC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccc(-c4ncc(-c5cccc(O)c5)o4)c3)c2O)O1
InChIInChI=1S/C34H31NO5/c1-22(2)7-6-17-34(3)18-16-28-30(40-34)15-13-27(32(28)38)29(37)14-12-23-8-4-10-25(19-23)33-35-21-31(39-33)24-9-5-11-26(36)20-24/h4-5,7-16,18-21,36,38H,6,17H2,1-3H3/b14-12+
InChIKeyLYNHJTNQYHSIFY-WYMLVPIESA-N
MW533.62 g/mol
LogP8.23
Rot. Bonds8

About (E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-[3-[5-(3-hydroxyphenyl)-1,3-oxazol-2-yl]phenyl]prop-2-en-1-one

(E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-[3-[5-(3-hydroxyphenyl)-1,3-oxazol-2-yl]phenyl]prop-2-en-1-one (PubChem CID 90676336) has the molecular formula C34H31NO5 and a molecular weight of 533.62 g/mol. Its IUPAC name is (E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-[3-[5-(3-hydroxyphenyl)-1,3-oxazol-2-yl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-[3-[5-(3-hydroxyphenyl)-1,3-oxazol-2-yl]phenyl]prop-2-en-1-one
PubChem CID90676336
Molecular FormulaC34H31NO5
Molecular Weight533.62 g/mol
Exact Mass533.22
IUPAC Name(E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-[3-[5-(3-hydroxyphenyl)-1,3-oxazol-2-yl]phenyl]prop-2-en-1-one
SMILESCC(C)=CCCC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccc(-c4ncc(-c5cccc(O)c5)o4)c3)c2O)O1
InChIInChI=1S/C34H31NO5/c1-22(2)7-6-17-34(3)18-16-28-30(40-34)15-13-27(32(28)38)29(37)14-12-23-8-4-10-25(19-23)33-35-21-31(39-33)24-9-5-11-26(36)20-24/h4-5,7-16,18-21,36,38H,6,17H2,1-3H3/b14-12+
InChIKeyLYNHJTNQYHSIFY-WYMLVPIESA-N
XLogP8.23
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-[3-[5-(3-hydroxyphenyl)-1,3-oxazol-2-yl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-[3-[5-(3-hydroxyphenyl)-1,3-oxazol-2-yl]phenyl]prop-2-en-1-one (CID 90676336) is (E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-[3-[5-(3-hydroxyphenyl)-1,3-oxazol-2-yl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-[3-[5-(3-hydroxyphenyl)-1,3-oxazol-2-yl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-[3-[5-(3-hydroxyphenyl)-1,3-oxazol-2-yl]phenyl]prop-2-en-1-one is CC(C)=CCCC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccc(-c4ncc(-c5cccc(O)c5)o4)c3)c2O)O1.
What is the InChIKey of (E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-[3-[5-(3-hydroxyphenyl)-1,3-oxazol-2-yl]phenyl]prop-2-en-1-one?
The InChIKey is LYNHJTNQYHSIFY-WYMLVPIESA-N. The full InChI is InChI=1S/C34H31NO5/c1-22(2)7-6-17-34(3)18-16-28-30(40-34)15-13-27(32(28)38)29(37)14-12-23-8-4-10-25(19-23)33-35-21-31(39-33)24-9-5-11-26(36)20-24/h4-5,7-16,18-21,36,38H,6,17H2,1-3H3/b14-12+.
What are the key properties of (E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-[3-[5-(3-hydroxyphenyl)-1,3-oxazol-2-yl]phenyl]prop-2-en-1-one?
(E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-[3-[5-(3-hydroxyphenyl)-1,3-oxazol-2-yl]phenyl]prop-2-en-1-one has a molecular weight of 533.62 g/mol, XLogP of 8.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-[3-[5-(3-hydroxyphenyl)-1,3-oxazol-2-yl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 90676336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).