bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone

C25H24N2O3 — CID 134362905

IUPACbis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone
SMILESNC1(Oc2ccccc2)C=CC(C(=O)C2=CCC(N)(Oc3ccccc3)C=C2)=CC1
InChIInChI=1S/C25H24N2O3/c26-24(29-21-7-3-1-4-8-21)15-11-19(12-16-24)23(28)20-13-17-25(27,18-14-20)30-22-9-5-2-6-10-22/h1-15,17H,16,18,26-27H2
InChIKeyLXIMRYHSONQUNB-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.80
Rot. Bonds6

About bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone

bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone (PubChem CID 134362905) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone.

Molecular Properties

Compound Namebis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone
PubChem CID134362905
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Namebis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone
SMILESNC1(Oc2ccccc2)C=CC(C(=O)C2=CCC(N)(Oc3ccccc3)C=C2)=CC1
InChIInChI=1S/C25H24N2O3/c26-24(29-21-7-3-1-4-8-21)15-11-19(12-16-24)23(28)20-13-17-25(27,18-14-20)30-22-9-5-2-6-10-22/h1-15,17H,16,18,26-27H2
InChIKeyLXIMRYHSONQUNB-UHFFFAOYSA-N
XLogP3.80
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)sulfonyl-1-phenoxycyclohexa-2,4-dien-1-amine
CID 134362928
4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline
CID 152565245
bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 67009867
butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70545585
[4-(3-aminophenoxy)-4-(2-phenylethynyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 68629016
4-(phenoxycarbonylamino)cyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 141231379
4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
CID 88606159
bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 160659155
(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70090183
4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid
CID 152749301
(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 67981244
bis[4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]methanone
CID 175245345

Frequently Asked Questions

What is the IUPAC name of bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone?
The IUPAC name of bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone (CID 134362905) is bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone.
What is the SMILES notation for bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone?
The canonical SMILES for bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone is NC1(Oc2ccccc2)C=CC(C(=O)C2=CCC(N)(Oc3ccccc3)C=C2)=CC1.
What is the InChIKey of bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone?
The InChIKey is LXIMRYHSONQUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c26-24(29-21-7-3-1-4-8-21)15-11-19(12-16-24)23(28)20-13-17-25(27,18-14-20)30-22-9-5-2-6-10-22/h1-15,17H,16,18,26-27H2.
What are the key properties of bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone?
bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone has a molecular weight of 400.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone is sourced from PubChem (CID 134362905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).