2-[(E)-3-[4-(diethoxymethyl)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one

C24H26O4 — CID 90645115

IUPAC2-[(E)-3-[4-(diethoxymethyl)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCCOC(OCC)c1ccc(/C=C/C(=O)C2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C24H26O4/c1-3-27-24(28-4-2)19-12-9-17(10-13-19)11-16-22(25)21-15-14-18-7-5-6-8-20(18)23(21)26/h5-13,16,21,24H,3-4,14-15H2,1-2H3/b16-11+
InChIKeyNDEHDMRZWMNMPY-LFIBNONCSA-N
MW378.47 g/mol
LogP4.79
Rot. Bonds8

About 2-[(E)-3-[4-(diethoxymethyl)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one

2-[(E)-3-[4-(diethoxymethyl)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 90645115) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[(E)-3-[4-(diethoxymethyl)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[(E)-3-[4-(diethoxymethyl)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID90645115
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Name2-[(E)-3-[4-(diethoxymethyl)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCCOC(OCC)c1ccc(/C=C/C(=O)C2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C24H26O4/c1-3-27-24(28-4-2)19-12-9-17(10-13-19)11-16-22(25)21-15-14-18-7-5-6-8-20(18)23(21)26/h5-13,16,21,24H,3-4,14-15H2,1-2H3/b16-11+
InChIKeyNDEHDMRZWMNMPY-LFIBNONCSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 2-[(E)-3-[4-(diethoxymethyl)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[(E)-3-[4-(diethoxymethyl)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one (CID 90645115) is 2-[(E)-3-[4-(diethoxymethyl)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[(E)-3-[4-(diethoxymethyl)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[(E)-3-[4-(diethoxymethyl)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one is CCOC(OCC)c1ccc(/C=C/C(=O)C2CCc3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(E)-3-[4-(diethoxymethyl)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is NDEHDMRZWMNMPY-LFIBNONCSA-N. The full InChI is InChI=1S/C24H26O4/c1-3-27-24(28-4-2)19-12-9-17(10-13-19)11-16-22(25)21-15-14-18-7-5-6-8-20(18)23(21)26/h5-13,16,21,24H,3-4,14-15H2,1-2H3/b16-11+.
What are the key properties of 2-[(E)-3-[4-(diethoxymethyl)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one?
2-[(E)-3-[4-(diethoxymethyl)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 378.47 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[4-(diethoxymethyl)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 90645115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).