N-[2-[4-[(1E,6E)-7-[4-[2-(methylamino)ethoxy]naphthalen-1-yl]-3,5-dioxohepta-1,6-dienyl]naphthalen-1-yl]oxyethyl]formamide

C33H32N2O5 — CID 126636013

IUPACN-[2-[4-[(1E,6E)-7-[4-[2-(methylamino)ethoxy]naphthalen-1-yl]-3,5-dioxohepta-1,6-dienyl]naphthalen-1-yl]oxyethyl]formamide
SMILESCNCCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCNC=O)c3ccccc23)c2ccccc12
InChIInChI=1S/C33H32N2O5/c1-34-18-20-39-32-16-12-24(28-6-2-4-8-30(28)32)10-14-26(37)22-27(38)15-11-25-13-17-33(40-21-19-35-23-36)31-9-5-3-7-29(25)31/h2-17,23,34H,18-22H2,1H3,(H,35,36)/b14-10+,15-11+
InChIKeyIXVLIGOPEFJXRR-WFYKWJGLSA-N
MW536.63 g/mol
LogP4.97
Rot. Bonds15

About N-[2-[4-[(1E,6E)-7-[4-[2-(methylamino)ethoxy]naphthalen-1-yl]-3,5-dioxohepta-1,6-dienyl]naphthalen-1-yl]oxyethyl]formamide

N-[2-[4-[(1E,6E)-7-[4-[2-(methylamino)ethoxy]naphthalen-1-yl]-3,5-dioxohepta-1,6-dienyl]naphthalen-1-yl]oxyethyl]formamide (PubChem CID 126636013) has the molecular formula C33H32N2O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is N-[2-[4-[(1E,6E)-7-[4-[2-(methylamino)ethoxy]naphthalen-1-yl]-3,5-dioxohepta-1,6-dienyl]naphthalen-1-yl]oxyethyl]formamide.

Molecular Properties

Compound NameN-[2-[4-[(1E,6E)-7-[4-[2-(methylamino)ethoxy]naphthalen-1-yl]-3,5-dioxohepta-1,6-dienyl]naphthalen-1-yl]oxyethyl]formamide
PubChem CID126636013
Molecular FormulaC33H32N2O5
Molecular Weight536.63 g/mol
Exact Mass536.23
IUPAC NameN-[2-[4-[(1E,6E)-7-[4-[2-(methylamino)ethoxy]naphthalen-1-yl]-3,5-dioxohepta-1,6-dienyl]naphthalen-1-yl]oxyethyl]formamide
SMILESCNCCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCNC=O)c3ccccc23)c2ccccc12
InChIInChI=1S/C33H32N2O5/c1-34-18-20-39-32-16-12-24(28-6-2-4-8-30(28)32)10-14-26(37)22-27(38)15-11-25-13-17-33(40-21-19-35-23-36)31-9-5-3-7-29(25)31/h2-17,23,34H,18-22H2,1H3,(H,35,36)/b14-10+,15-11+
InChIKeyIXVLIGOPEFJXRR-WFYKWJGLSA-N
XLogP4.97
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[4-[(1E,6E)-7-[4-[2-(methylamino)ethoxy]naphthalen-1-yl]-3,5-dioxohepta-1,6-dienyl]naphthalen-1-yl]oxyethyl]formamide with MolForge

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Related Compounds

tert-butyl 4-[4-[(1E,6E)-7-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]naphthalen-1-yl]-3,5-dioxohepta-1,6-dienyl]naphthalen-1-yl]oxybutanoate
CID 159629981
cyclopentyl-[4-[2-(methylamino)ethoxy]naphthalen-1-yl]methanone
CID 156563786
[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58914146
N-methyl-3-naphthalen-1-yloxypropan-1-amine;oxalic acid
CID 2949357
(E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid
CID 70128744
methyl (E)-3-[4-[6-(2-triethoxysilylethylcarbamoyloxy)hexoxy]naphthalen-1-yl]prop-2-enoate
CID 139766244
(1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 68553300
N-[3-[3-(2-methylphenoxy)propylcarbamoylamino]propyl]formamide
CID 108883904
methyl 2-[2-[2-(methylamino)ethoxy]phenyl]acetate
CID 117054245
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxynaphthalen-1-yl)prop-2-enamide
CID 11326773
methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58785374
1,4-dibutoxynaphthalene
CID 22016411

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(1E,6E)-7-[4-[2-(methylamino)ethoxy]naphthalen-1-yl]-3,5-dioxohepta-1,6-dienyl]naphthalen-1-yl]oxyethyl]formamide?
The IUPAC name of N-[2-[4-[(1E,6E)-7-[4-[2-(methylamino)ethoxy]naphthalen-1-yl]-3,5-dioxohepta-1,6-dienyl]naphthalen-1-yl]oxyethyl]formamide (CID 126636013) is N-[2-[4-[(1E,6E)-7-[4-[2-(methylamino)ethoxy]naphthalen-1-yl]-3,5-dioxohepta-1,6-dienyl]naphthalen-1-yl]oxyethyl]formamide.
What is the SMILES notation for N-[2-[4-[(1E,6E)-7-[4-[2-(methylamino)ethoxy]naphthalen-1-yl]-3,5-dioxohepta-1,6-dienyl]naphthalen-1-yl]oxyethyl]formamide?
The canonical SMILES for N-[2-[4-[(1E,6E)-7-[4-[2-(methylamino)ethoxy]naphthalen-1-yl]-3,5-dioxohepta-1,6-dienyl]naphthalen-1-yl]oxyethyl]formamide is CNCCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCNC=O)c3ccccc23)c2ccccc12.
What is the InChIKey of N-[2-[4-[(1E,6E)-7-[4-[2-(methylamino)ethoxy]naphthalen-1-yl]-3,5-dioxohepta-1,6-dienyl]naphthalen-1-yl]oxyethyl]formamide?
The InChIKey is IXVLIGOPEFJXRR-WFYKWJGLSA-N. The full InChI is InChI=1S/C33H32N2O5/c1-34-18-20-39-32-16-12-24(28-6-2-4-8-30(28)32)10-14-26(37)22-27(38)15-11-25-13-17-33(40-21-19-35-23-36)31-9-5-3-7-29(25)31/h2-17,23,34H,18-22H2,1H3,(H,35,36)/b14-10+,15-11+.
What are the key properties of N-[2-[4-[(1E,6E)-7-[4-[2-(methylamino)ethoxy]naphthalen-1-yl]-3,5-dioxohepta-1,6-dienyl]naphthalen-1-yl]oxyethyl]formamide?
N-[2-[4-[(1E,6E)-7-[4-[2-(methylamino)ethoxy]naphthalen-1-yl]-3,5-dioxohepta-1,6-dienyl]naphthalen-1-yl]oxyethyl]formamide has a molecular weight of 536.63 g/mol, XLogP of 4.97, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(1E,6E)-7-[4-[2-(methylamino)ethoxy]naphthalen-1-yl]-3,5-dioxohepta-1,6-dienyl]naphthalen-1-yl]oxyethyl]formamide is sourced from PubChem (CID 126636013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).