(1E,6E)-1,7-bis[6-(2-aminoethoxy)naphthalen-2-yl]-5-methylidenehepta-1,6-dien-3-one

C32H32N2O3 — CID 126635887

IUPAC(1E,6E)-1,7-bis[6-(2-aminoethoxy)naphthalen-2-yl]-5-methylidenehepta-1,6-dien-3-one
SMILESC=C(/C=C/c1ccc2cc(OCCN)ccc2c1)CC(=O)/C=C/c1ccc2cc(OCCN)ccc2c1
InChIInChI=1S/C32H32N2O3/c1-23(2-3-24-4-7-28-21-31(36-16-14-33)12-9-26(28)19-24)18-30(35)11-6-25-5-8-29-22-32(37-17-15-34)13-10-27(29)20-25/h2-13,19-22H,1,14-18,33-34H2/b3-2+,11-6+
InChIKeyRUKBGVFUVHMSSU-PDGXAJGZSA-N
MW492.62 g/mol
LogP5.91
Rot. Bonds12

About (1E,6E)-1,7-bis[6-(2-aminoethoxy)naphthalen-2-yl]-5-methylidenehepta-1,6-dien-3-one

(1E,6E)-1,7-bis[6-(2-aminoethoxy)naphthalen-2-yl]-5-methylidenehepta-1,6-dien-3-one (PubChem CID 126635887) has the molecular formula C32H32N2O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is (1E,6E)-1,7-bis[6-(2-aminoethoxy)naphthalen-2-yl]-5-methylidenehepta-1,6-dien-3-one.

Molecular Properties

Compound Name(1E,6E)-1,7-bis[6-(2-aminoethoxy)naphthalen-2-yl]-5-methylidenehepta-1,6-dien-3-one
PubChem CID126635887
Molecular FormulaC32H32N2O3
Molecular Weight492.62 g/mol
Exact Mass492.24
IUPAC Name(1E,6E)-1,7-bis[6-(2-aminoethoxy)naphthalen-2-yl]-5-methylidenehepta-1,6-dien-3-one
SMILESC=C(/C=C/c1ccc2cc(OCCN)ccc2c1)CC(=O)/C=C/c1ccc2cc(OCCN)ccc2c1
InChIInChI=1S/C32H32N2O3/c1-23(2-3-24-4-7-28-21-31(36-16-14-33)12-9-26(28)19-24)18-30(35)11-6-25-5-8-29-22-32(37-17-15-34)13-10-27(29)20-25/h2-13,19-22H,1,14-18,33-34H2/b3-2+,11-6+
InChIKeyRUKBGVFUVHMSSU-PDGXAJGZSA-N
XLogP5.91
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1E,6E)-1,7-bis[6-(2-aminoethoxy)naphthalen-2-yl]-5-methylidenehepta-1,6-dien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 86098447
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one
CID 126583439
(E)-3-[6-(8-prop-2-enoyloxyoctoxy)naphthalen-2-yl]prop-2-enoic acid
CID 144827008
(1E,6E)-1-[4-(2-aminoethoxy)-3-methylphenyl]-7-[4-[2-(chloroamino)ethoxy]-3-methylphenyl]hepta-1,6-diene-3,5-dione
CID 139310880
(1E,6E)-1-[4-(2-aminoethoxy)-3-nonylphenyl]-7-[4-(2-aminoethoxy)-3-octoxyphenyl]hepta-1,6-diene-3,5-dione
CID 131968486
2-(6-chloronaphthalen-2-yl)oxyethanamine
CID 84687251
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
(1E,6E)-1,7-bis[3,4-bis(2-aminoethoxy)-5-propoxyphenyl]hepta-1,6-diene-3,5-dione
CID 160746147
6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(6-octoxynaphthalen-2-yl)prop-2-enoate
CID 70022186
5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate
CID 70023865
2-[4-[(E)-3-[5-(2-aminoethoxy)-2-prop-2-enoxyphenyl]-3-oxoprop-1-enyl]-2-(carboxymethoxycarbonyl)phenoxy]acetic acid
CID 67668277
1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123906714

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis[6-(2-aminoethoxy)naphthalen-2-yl]-5-methylidenehepta-1,6-dien-3-one?
The IUPAC name of (1E,6E)-1,7-bis[6-(2-aminoethoxy)naphthalen-2-yl]-5-methylidenehepta-1,6-dien-3-one (CID 126635887) is (1E,6E)-1,7-bis[6-(2-aminoethoxy)naphthalen-2-yl]-5-methylidenehepta-1,6-dien-3-one.
What is the SMILES notation for (1E,6E)-1,7-bis[6-(2-aminoethoxy)naphthalen-2-yl]-5-methylidenehepta-1,6-dien-3-one?
The canonical SMILES for (1E,6E)-1,7-bis[6-(2-aminoethoxy)naphthalen-2-yl]-5-methylidenehepta-1,6-dien-3-one is C=C(/C=C/c1ccc2cc(OCCN)ccc2c1)CC(=O)/C=C/c1ccc2cc(OCCN)ccc2c1.
What is the InChIKey of (1E,6E)-1,7-bis[6-(2-aminoethoxy)naphthalen-2-yl]-5-methylidenehepta-1,6-dien-3-one?
The InChIKey is RUKBGVFUVHMSSU-PDGXAJGZSA-N. The full InChI is InChI=1S/C32H32N2O3/c1-23(2-3-24-4-7-28-21-31(36-16-14-33)12-9-26(28)19-24)18-30(35)11-6-25-5-8-29-22-32(37-17-15-34)13-10-27(29)20-25/h2-13,19-22H,1,14-18,33-34H2/b3-2+,11-6+.
What are the key properties of (1E,6E)-1,7-bis[6-(2-aminoethoxy)naphthalen-2-yl]-5-methylidenehepta-1,6-dien-3-one?
(1E,6E)-1,7-bis[6-(2-aminoethoxy)naphthalen-2-yl]-5-methylidenehepta-1,6-dien-3-one has a molecular weight of 492.62 g/mol, XLogP of 5.91, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis[6-(2-aminoethoxy)naphthalen-2-yl]-5-methylidenehepta-1,6-dien-3-one is sourced from PubChem (CID 126635887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).