(Z)-3-alumanyloxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one

C17H17AlO4 — CID 157274158

IUPAC(Z)-3-alumanyloxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C(\O[AlH2])c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H16O4.Al.2H/c1-20-14-7-3-12(4-8-14)16(18)11-17(19)13-5-9-15(21-2)10-6-13;;;/h3-11,18H,1-2H3;;;/q;+1;;/p-1/b16-11-;;;
InChIKeyAYWVDKYONLNQTB-BATHGBDNSA-M
MW312.30 g/mol
LogP2.49
Rot. Bonds6

About (Z)-3-alumanyloxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one

(Z)-3-alumanyloxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 157274158) has the molecular formula C17H17AlO4 and a molecular weight of 312.30 g/mol. Its IUPAC name is (Z)-3-alumanyloxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-alumanyloxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
PubChem CID157274158
Molecular FormulaC17H17AlO4
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name(Z)-3-alumanyloxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C(\O[AlH2])c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H16O4.Al.2H/c1-20-14-7-3-12(4-8-14)16(18)11-17(19)13-5-9-15(21-2)10-6-13;;;/h3-11,18H,1-2H3;;;/q;+1;;/p-1/b16-11-;;;
InChIKeyAYWVDKYONLNQTB-BATHGBDNSA-M
XLogP2.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 59098785
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CID 2825443
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1-methoxy-4-[(Z)-1-methoxyprop-1-enyl]benzene
CID 10329885
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Frequently Asked Questions

What is the IUPAC name of (Z)-3-alumanyloxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-alumanyloxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one (CID 157274158) is (Z)-3-alumanyloxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-alumanyloxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-alumanyloxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C(\O[AlH2])c2ccc(OC)cc2)cc1.
What is the InChIKey of (Z)-3-alumanyloxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is AYWVDKYONLNQTB-BATHGBDNSA-M. The full InChI is InChI=1S/C17H16O4.Al.2H/c1-20-14-7-3-12(4-8-14)16(18)11-17(19)13-5-9-15(21-2)10-6-13;;;/h3-11,18H,1-2H3;;;/q;+1;;/p-1/b16-11-;;;.
What are the key properties of (Z)-3-alumanyloxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one?
(Z)-3-alumanyloxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 312.30 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-alumanyloxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 157274158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).