8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid

C25H27NO5 — CID 66986973

IUPAC8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
SMILESCC(CCCC=C(COc1cccc2ccccc12)C(=O)NCc1ccco1)C(=O)O
InChIInChI=1S/C25H27NO5/c1-18(25(28)29)8-2-3-10-20(24(27)26-16-21-12-7-15-30-21)17-31-23-14-6-11-19-9-4-5-13-22(19)23/h4-7,9-15,18H,2-3,8,16-17H2,1H3,(H,26,27)(H,28,29)
InChIKeyUROMNGRPFNSGED-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.95
Rot. Bonds11

About 8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid

8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid (PubChem CID 66986973) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid.

Molecular Properties

Compound Name8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
PubChem CID66986973
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
SMILESCC(CCCC=C(COc1cccc2ccccc12)C(=O)NCc1ccco1)C(=O)O
InChIInChI=1S/C25H27NO5/c1-18(25(28)29)8-2-3-10-20(24(27)26-16-21-12-7-15-30-21)17-31-23-14-6-11-19-9-4-5-13-22(19)23/h4-7,9-15,18H,2-3,8,16-17H2,1H3,(H,26,27)(H,28,29)
InChIKeyUROMNGRPFNSGED-UHFFFAOYSA-N
XLogP4.95
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid 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

methyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate
CID 66986986
(E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225883
N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 91464786
8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
CID 66987328
methyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 141170931
2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid
CID 66987025
methyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987892
5-(furan-2-yl)-2-methylpentanoic acid
CID 82075109
N-[1-(furan-2-yl)ethyl]-2-naphthalen-1-yloxyacetamide
CID 60594643
(2S)-2-(4-naphthalen-1-yloxybutanoylamino)propanoic acid
CID 119238607
N-[2-(furan-2-yl)-2-hydroxyethyl]-4-naphthalen-1-yloxybutanamide
CID 110891752
(E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid
CID 141170930

Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid?
The IUPAC name of 8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid (CID 66986973) is 8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid.
What is the SMILES notation for 8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid?
The canonical SMILES for 8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid is CC(CCCC=C(COc1cccc2ccccc12)C(=O)NCc1ccco1)C(=O)O.
What is the InChIKey of 8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid?
The InChIKey is UROMNGRPFNSGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-18(25(28)29)8-2-3-10-20(24(27)26-16-21-12-7-15-30-21)17-31-23-14-6-11-19-9-4-5-13-22(19)23/h4-7,9-15,18H,2-3,8,16-17H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid?
8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid has a molecular weight of 421.49 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid is sourced from PubChem (CID 66986973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).