(E)-1-[4-[1-(2,4-dihydroxyphenyl)ethylideneamino]phenyl]-3-(4-heptoxyphenyl)prop-2-en-1-one

C30H33NO4 — CID 136896236

IUPAC(E)-1-[4-[1-(2,4-dihydroxyphenyl)ethylideneamino]phenyl]-3-(4-heptoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCOc1ccc(/C=C/C(=O)c2ccc(/N=C(\C)c3ccc(O)cc3O)cc2)cc1
InChIInChI=1S/C30H33NO4/c1-3-4-5-6-7-20-35-27-16-8-23(9-17-27)10-19-29(33)24-11-13-25(14-12-24)31-22(2)28-18-15-26(32)21-30(28)34/h8-19,21,32,34H,3-7,20H2,1-2H3/b19-10+,31-22+
InChIKeyLNFXFPOHFAUVFT-JZNQUVQNSA-N
MW471.60 g/mol
LogP7.48
Rot. Bonds12

About (E)-1-[4-[1-(2,4-dihydroxyphenyl)ethylideneamino]phenyl]-3-(4-heptoxyphenyl)prop-2-en-1-one

(E)-1-[4-[1-(2,4-dihydroxyphenyl)ethylideneamino]phenyl]-3-(4-heptoxyphenyl)prop-2-en-1-one (PubChem CID 136896236) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is (E)-1-[4-[1-(2,4-dihydroxyphenyl)ethylideneamino]phenyl]-3-(4-heptoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[1-(2,4-dihydroxyphenyl)ethylideneamino]phenyl]-3-(4-heptoxyphenyl)prop-2-en-1-one
PubChem CID136896236
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Name(E)-1-[4-[1-(2,4-dihydroxyphenyl)ethylideneamino]phenyl]-3-(4-heptoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCOc1ccc(/C=C/C(=O)c2ccc(/N=C(\C)c3ccc(O)cc3O)cc2)cc1
InChIInChI=1S/C30H33NO4/c1-3-4-5-6-7-20-35-27-16-8-23(9-17-27)10-19-29(33)24-11-13-25(14-12-24)31-22(2)28-18-15-26(32)21-30(28)34/h8-19,21,32,34H,3-7,20H2,1-2H3/b19-10+,31-22+
InChIKeyLNFXFPOHFAUVFT-JZNQUVQNSA-N
XLogP7.48
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 59733703
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 67541390
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 6056566

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[1-(2,4-dihydroxyphenyl)ethylideneamino]phenyl]-3-(4-heptoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[1-(2,4-dihydroxyphenyl)ethylideneamino]phenyl]-3-(4-heptoxyphenyl)prop-2-en-1-one (CID 136896236) is (E)-1-[4-[1-(2,4-dihydroxyphenyl)ethylideneamino]phenyl]-3-(4-heptoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[1-(2,4-dihydroxyphenyl)ethylideneamino]phenyl]-3-(4-heptoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[1-(2,4-dihydroxyphenyl)ethylideneamino]phenyl]-3-(4-heptoxyphenyl)prop-2-en-1-one is CCCCCCCOc1ccc(/C=C/C(=O)c2ccc(/N=C(\C)c3ccc(O)cc3O)cc2)cc1.
What is the InChIKey of (E)-1-[4-[1-(2,4-dihydroxyphenyl)ethylideneamino]phenyl]-3-(4-heptoxyphenyl)prop-2-en-1-one?
The InChIKey is LNFXFPOHFAUVFT-JZNQUVQNSA-N. The full InChI is InChI=1S/C30H33NO4/c1-3-4-5-6-7-20-35-27-16-8-23(9-17-27)10-19-29(33)24-11-13-25(14-12-24)31-22(2)28-18-15-26(32)21-30(28)34/h8-19,21,32,34H,3-7,20H2,1-2H3/b19-10+,31-22+.
What are the key properties of (E)-1-[4-[1-(2,4-dihydroxyphenyl)ethylideneamino]phenyl]-3-(4-heptoxyphenyl)prop-2-en-1-one?
(E)-1-[4-[1-(2,4-dihydroxyphenyl)ethylideneamino]phenyl]-3-(4-heptoxyphenyl)prop-2-en-1-one has a molecular weight of 471.60 g/mol, XLogP of 7.48, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[1-(2,4-dihydroxyphenyl)ethylideneamino]phenyl]-3-(4-heptoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 136896236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).