(E)-3-[4-[(E)-2,3-dihydroinden-1-ylideneamino]oxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

C25H21NO3 — CID 171345362

IUPAC(E)-3-[4-[(E)-2,3-dihydroinden-1-ylideneamino]oxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(O/N=C3\CCc4ccccc43)cc2)cc1
InChIInChI=1S/C25H21NO3/c1-28-21-14-9-20(10-15-21)25(27)17-8-18-6-12-22(13-7-18)29-26-24-16-11-19-4-2-3-5-23(19)24/h2-10,12-15,17H,11,16H2,1H3/b17-8+,26-24+
InChIKeyLDKBJOMKONVJBB-AGTOSCPPSA-N
MW383.45 g/mol
LogP5.32
Rot. Bonds6

About (E)-3-[4-[(E)-2,3-dihydroinden-1-ylideneamino]oxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

(E)-3-[4-[(E)-2,3-dihydroinden-1-ylideneamino]oxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 171345362) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2,3-dihydroinden-1-ylideneamino]oxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2,3-dihydroinden-1-ylideneamino]oxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID171345362
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name(E)-3-[4-[(E)-2,3-dihydroinden-1-ylideneamino]oxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(O/N=C3\CCc4ccccc43)cc2)cc1
InChIInChI=1S/C25H21NO3/c1-28-21-14-9-20(10-15-21)25(27)17-8-18-6-12-22(13-7-18)29-26-24-16-11-19-4-2-3-5-23(19)24/h2-10,12-15,17H,11,16H2,1H3/b17-8+,26-24+
InChIKeyLDKBJOMKONVJBB-AGTOSCPPSA-N
XLogP5.32
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2,3-dihydroinden-1-ylideneamino]oxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[(E)-2,3-dihydroinden-1-ylideneamino]oxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 171345362) is (E)-3-[4-[(E)-2,3-dihydroinden-1-ylideneamino]oxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[(E)-2,3-dihydroinden-1-ylideneamino]oxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[(E)-2,3-dihydroinden-1-ylideneamino]oxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(O/N=C3\CCc4ccccc43)cc2)cc1.
What is the InChIKey of (E)-3-[4-[(E)-2,3-dihydroinden-1-ylideneamino]oxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is LDKBJOMKONVJBB-AGTOSCPPSA-N. The full InChI is InChI=1S/C25H21NO3/c1-28-21-14-9-20(10-15-21)25(27)17-8-18-6-12-22(13-7-18)29-26-24-16-11-19-4-2-3-5-23(19)24/h2-10,12-15,17H,11,16H2,1H3/b17-8+,26-24+.
What are the key properties of (E)-3-[4-[(E)-2,3-dihydroinden-1-ylideneamino]oxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-[4-[(E)-2,3-dihydroinden-1-ylideneamino]oxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 383.45 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2,3-dihydroinden-1-ylideneamino]oxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 171345362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).