(E)-1-(2,4-dimethoxy-3-methylphenyl)-3-[4-(1-hydroxyethoxy)-2-propan-2-yloxyphenyl]prop-2-en-1-one

C23H28O6 — CID 147816382

IUPAC(E)-1-(2,4-dimethoxy-3-methylphenyl)-3-[4-(1-hydroxyethoxy)-2-propan-2-yloxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OC(C)O)cc2OC(C)C)c(OC)c1C
InChIInChI=1S/C23H28O6/c1-14(2)28-22-13-18(29-16(4)24)9-7-17(22)8-11-20(25)19-10-12-21(26-5)15(3)23(19)27-6/h7-14,16,24H,1-6H3/b11-8+
InChIKeyHOJPVYIPJKRPCR-DHZHZOJOSA-N
MW400.47 g/mol
LogP4.41
Rot. Bonds9

About (E)-1-(2,4-dimethoxy-3-methylphenyl)-3-[4-(1-hydroxyethoxy)-2-propan-2-yloxyphenyl]prop-2-en-1-one

(E)-1-(2,4-dimethoxy-3-methylphenyl)-3-[4-(1-hydroxyethoxy)-2-propan-2-yloxyphenyl]prop-2-en-1-one (PubChem CID 147816382) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is (E)-1-(2,4-dimethoxy-3-methylphenyl)-3-[4-(1-hydroxyethoxy)-2-propan-2-yloxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dimethoxy-3-methylphenyl)-3-[4-(1-hydroxyethoxy)-2-propan-2-yloxyphenyl]prop-2-en-1-one
PubChem CID147816382
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name(E)-1-(2,4-dimethoxy-3-methylphenyl)-3-[4-(1-hydroxyethoxy)-2-propan-2-yloxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OC(C)O)cc2OC(C)C)c(OC)c1C
InChIInChI=1S/C23H28O6/c1-14(2)28-22-13-18(29-16(4)24)9-7-17(22)8-11-20(25)19-10-12-21(26-5)15(3)23(19)27-6/h7-14,16,24H,1-6H3/b11-8+
InChIKeyHOJPVYIPJKRPCR-DHZHZOJOSA-N
XLogP4.41
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(2,4-dimethoxy-3-methylphenyl)-3-[4-(1-hydroxyethoxy)-2-propan-2-yloxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dimethoxy-3-methylphenyl)-3-[4-(1-hydroxyethoxy)-2-propan-2-yloxyphenyl]prop-2-en-1-one (CID 147816382) is (E)-1-(2,4-dimethoxy-3-methylphenyl)-3-[4-(1-hydroxyethoxy)-2-propan-2-yloxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dimethoxy-3-methylphenyl)-3-[4-(1-hydroxyethoxy)-2-propan-2-yloxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dimethoxy-3-methylphenyl)-3-[4-(1-hydroxyethoxy)-2-propan-2-yloxyphenyl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(OC(C)O)cc2OC(C)C)c(OC)c1C.
What is the InChIKey of (E)-1-(2,4-dimethoxy-3-methylphenyl)-3-[4-(1-hydroxyethoxy)-2-propan-2-yloxyphenyl]prop-2-en-1-one?
The InChIKey is HOJPVYIPJKRPCR-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H28O6/c1-14(2)28-22-13-18(29-16(4)24)9-7-17(22)8-11-20(25)19-10-12-21(26-5)15(3)23(19)27-6/h7-14,16,24H,1-6H3/b11-8+.
What are the key properties of (E)-1-(2,4-dimethoxy-3-methylphenyl)-3-[4-(1-hydroxyethoxy)-2-propan-2-yloxyphenyl]prop-2-en-1-one?
(E)-1-(2,4-dimethoxy-3-methylphenyl)-3-[4-(1-hydroxyethoxy)-2-propan-2-yloxyphenyl]prop-2-en-1-one has a molecular weight of 400.47 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dimethoxy-3-methylphenyl)-3-[4-(1-hydroxyethoxy)-2-propan-2-yloxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 147816382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).