1-[4-[(E)-2-[4-amino-3-[4-(4-octoxyphenyl)benzoyl]phenyl]ethenyl]phenyl]ethanone

C37H39NO3 — CID 100961971

IUPAC1-[4-[(E)-2-[4-amino-3-[4-(4-octoxyphenyl)benzoyl]phenyl]ethenyl]phenyl]ethanone
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)c3cc(/C=C/c4ccc(C(C)=O)cc4)ccc3N)cc2)cc1
InChIInChI=1S/C37H39NO3/c1-3-4-5-6-7-8-25-41-34-22-20-32(21-23-34)31-16-18-33(19-17-31)37(40)35-26-29(13-24-36(35)38)10-9-28-11-14-30(15-12-28)27(2)39/h9-24,26H,3-8,25,38H2,1-2H3/b10-9+
InChIKeyWFQXWKBQUWMSBN-MDZDMXLPSA-N
MW545.72 g/mol
LogP9.28
Rot. Bonds14

About 1-[4-[(E)-2-[4-amino-3-[4-(4-octoxyphenyl)benzoyl]phenyl]ethenyl]phenyl]ethanone

1-[4-[(E)-2-[4-amino-3-[4-(4-octoxyphenyl)benzoyl]phenyl]ethenyl]phenyl]ethanone (PubChem CID 100961971) has the molecular formula C37H39NO3 and a molecular weight of 545.72 g/mol. Its IUPAC name is 1-[4-[(E)-2-[4-amino-3-[4-(4-octoxyphenyl)benzoyl]phenyl]ethenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(E)-2-[4-amino-3-[4-(4-octoxyphenyl)benzoyl]phenyl]ethenyl]phenyl]ethanone
PubChem CID100961971
Molecular FormulaC37H39NO3
Molecular Weight545.72 g/mol
Exact Mass545.29
IUPAC Name1-[4-[(E)-2-[4-amino-3-[4-(4-octoxyphenyl)benzoyl]phenyl]ethenyl]phenyl]ethanone
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)c3cc(/C=C/c4ccc(C(C)=O)cc4)ccc3N)cc2)cc1
InChIInChI=1S/C37H39NO3/c1-3-4-5-6-7-8-25-41-34-22-20-32(21-23-34)31-16-18-33(19-17-31)37(40)35-26-29(13-24-36(35)38)10-9-28-11-14-30(15-12-28)27(2)39/h9-24,26H,3-8,25,38H2,1-2H3/b10-9+
InChIKeyWFQXWKBQUWMSBN-MDZDMXLPSA-N
XLogP9.28
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
10-[4-[4-(11-sulfanylundecoxy)phenyl]phenoxy]decyl 4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]benzoate
CID 102197432
(2-amino-5-bromophenyl)-(4-propoxyphenyl)methanone
CID 82704223
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone
CID 58428302
2-amino-5-heptoxybenzoic acid
CID 54888058
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one
CID 91073436

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[4-amino-3-[4-(4-octoxyphenyl)benzoyl]phenyl]ethenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(E)-2-[4-amino-3-[4-(4-octoxyphenyl)benzoyl]phenyl]ethenyl]phenyl]ethanone (CID 100961971) is 1-[4-[(E)-2-[4-amino-3-[4-(4-octoxyphenyl)benzoyl]phenyl]ethenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(E)-2-[4-amino-3-[4-(4-octoxyphenyl)benzoyl]phenyl]ethenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(E)-2-[4-amino-3-[4-(4-octoxyphenyl)benzoyl]phenyl]ethenyl]phenyl]ethanone is CCCCCCCCOc1ccc(-c2ccc(C(=O)c3cc(/C=C/c4ccc(C(C)=O)cc4)ccc3N)cc2)cc1.
What is the InChIKey of 1-[4-[(E)-2-[4-amino-3-[4-(4-octoxyphenyl)benzoyl]phenyl]ethenyl]phenyl]ethanone?
The InChIKey is WFQXWKBQUWMSBN-MDZDMXLPSA-N. The full InChI is InChI=1S/C37H39NO3/c1-3-4-5-6-7-8-25-41-34-22-20-32(21-23-34)31-16-18-33(19-17-31)37(40)35-26-29(13-24-36(35)38)10-9-28-11-14-30(15-12-28)27(2)39/h9-24,26H,3-8,25,38H2,1-2H3/b10-9+.
What are the key properties of 1-[4-[(E)-2-[4-amino-3-[4-(4-octoxyphenyl)benzoyl]phenyl]ethenyl]phenyl]ethanone?
1-[4-[(E)-2-[4-amino-3-[4-(4-octoxyphenyl)benzoyl]phenyl]ethenyl]phenyl]ethanone has a molecular weight of 545.72 g/mol, XLogP of 9.28, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[4-amino-3-[4-(4-octoxyphenyl)benzoyl]phenyl]ethenyl]phenyl]ethanone is sourced from PubChem (CID 100961971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).