[1-(4-aminophenoxy)-4-[4-(4-aminophenoxy)-4-benzoylcyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-yl]-phenylmethanone

C38H30N2O4 — CID 175865652

IUPAC[1-(4-aminophenoxy)-4-[4-(4-aminophenoxy)-4-benzoylcyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-yl]-phenylmethanone
SMILESNc1ccc(OC2(C(=O)c3ccccc3)C=CC(=C3C=CC(Oc4ccc(N)cc4)(C(=O)c4ccccc4)C=C3)C=C2)cc1
InChIInChI=1S/C38H30N2O4/c39-31-11-15-33(16-12-31)43-37(35(41)29-7-3-1-4-8-29)23-19-27(20-24-37)28-21-25-38(26-22-28,36(42)30-9-5-2-6-10-30)44-34-17-13-32(40)14-18-34/h1-26H,39-40H2/b28-27-
InChIKeyJDNYWLXGNUIFMX-DQSJHHFOSA-N
MW578.67 g/mol
LogP7.10
Rot. Bonds8

About [1-(4-aminophenoxy)-4-[4-(4-aminophenoxy)-4-benzoylcyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-yl]-phenylmethanone

[1-(4-aminophenoxy)-4-[4-(4-aminophenoxy)-4-benzoylcyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-yl]-phenylmethanone (PubChem CID 175865652) has the molecular formula C38H30N2O4 and a molecular weight of 578.67 g/mol. Its IUPAC name is [1-(4-aminophenoxy)-4-[4-(4-aminophenoxy)-4-benzoylcyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(4-aminophenoxy)-4-[4-(4-aminophenoxy)-4-benzoylcyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-yl]-phenylmethanone
PubChem CID175865652
Molecular FormulaC38H30N2O4
Molecular Weight578.67 g/mol
Exact Mass578.22
IUPAC Name[1-(4-aminophenoxy)-4-[4-(4-aminophenoxy)-4-benzoylcyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-yl]-phenylmethanone
SMILESNc1ccc(OC2(C(=O)c3ccccc3)C=CC(=C3C=CC(Oc4ccc(N)cc4)(C(=O)c4ccccc4)C=C3)C=C2)cc1
InChIInChI=1S/C38H30N2O4/c39-31-11-15-33(16-12-31)43-37(35(41)29-7-3-1-4-8-29)23-19-27(20-24-37)28-21-25-38(26-22-28,36(42)30-9-5-2-6-10-30)44-34-17-13-32(40)14-18-34/h1-26H,39-40H2/b28-27-
InChIKeyJDNYWLXGNUIFMX-DQSJHHFOSA-N
XLogP7.10
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-aminophenyl)-phenylmethanone
CID 14346
4-amino-N-(4-aminophenyl)benzamide;aniline;4-(4,4-diaminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-diene-1,1-diamine
CID 161339761
(4-aminophenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410591
phenacyl 4-aminobenzoate
CID 781350
phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 68524918
N-[2-(4-aminophenoxy)ethyl]benzamide
CID 14121577
4-phenoxyaniline
CID 158390066
bis(4-aminophenyl) benzene-1,2-dicarboxylate
CID 20517221
benzoic acid;4-methylaniline
CID 86190446
diphenylmethanone;4-fluoroaniline
CID 174706224
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;iron
CID 70488368

Frequently Asked Questions

What is the IUPAC name of [1-(4-aminophenoxy)-4-[4-(4-aminophenoxy)-4-benzoylcyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-yl]-phenylmethanone?
The IUPAC name of [1-(4-aminophenoxy)-4-[4-(4-aminophenoxy)-4-benzoylcyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-yl]-phenylmethanone (CID 175865652) is [1-(4-aminophenoxy)-4-[4-(4-aminophenoxy)-4-benzoylcyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-yl]-phenylmethanone.
What is the SMILES notation for [1-(4-aminophenoxy)-4-[4-(4-aminophenoxy)-4-benzoylcyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-yl]-phenylmethanone?
The canonical SMILES for [1-(4-aminophenoxy)-4-[4-(4-aminophenoxy)-4-benzoylcyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-yl]-phenylmethanone is Nc1ccc(OC2(C(=O)c3ccccc3)C=CC(=C3C=CC(Oc4ccc(N)cc4)(C(=O)c4ccccc4)C=C3)C=C2)cc1.
What is the InChIKey of [1-(4-aminophenoxy)-4-[4-(4-aminophenoxy)-4-benzoylcyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-yl]-phenylmethanone?
The InChIKey is JDNYWLXGNUIFMX-DQSJHHFOSA-N. The full InChI is InChI=1S/C38H30N2O4/c39-31-11-15-33(16-12-31)43-37(35(41)29-7-3-1-4-8-29)23-19-27(20-24-37)28-21-25-38(26-22-28,36(42)30-9-5-2-6-10-30)44-34-17-13-32(40)14-18-34/h1-26H,39-40H2/b28-27-.
What are the key properties of [1-(4-aminophenoxy)-4-[4-(4-aminophenoxy)-4-benzoylcyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-yl]-phenylmethanone?
[1-(4-aminophenoxy)-4-[4-(4-aminophenoxy)-4-benzoylcyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-yl]-phenylmethanone has a molecular weight of 578.67 g/mol, XLogP of 7.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminophenoxy)-4-[4-(4-aminophenoxy)-4-benzoylcyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-yl]-phenylmethanone is sourced from PubChem (CID 175865652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).