4-[7-[4-[8-[2-(but-3-enoylamino)ethyl]naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-N-methylbutanamide

C35H40N2O4 — CID 18007980

IUPAC4-[7-[4-[8-[2-(but-3-enoylamino)ethyl]naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-N-methylbutanamide
SMILESC=CCC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCCC(=O)NC)c4c3)cc12
InChIInChI=1S/C35H40N2O4/c1-3-9-35(39)37-21-20-29-13-7-12-28-17-19-31(25-33(28)29)41-23-5-4-22-40-30-18-16-27-11-6-10-26(32(27)24-30)14-8-15-34(38)36-2/h3,6-7,10-13,16-19,24-25H,1,4-5,8-9,14-15,20-23H2,2H3,(H,36,38)(H,37,39)
InChIKeyLVZLQZOOISWBDS-UHFFFAOYSA-N
MW552.72 g/mol
LogP6.53
Rot. Bonds16

About 4-[7-[4-[8-[2-(but-3-enoylamino)ethyl]naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-N-methylbutanamide

4-[7-[4-[8-[2-(but-3-enoylamino)ethyl]naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-N-methylbutanamide (PubChem CID 18007980) has the molecular formula C35H40N2O4 and a molecular weight of 552.72 g/mol. Its IUPAC name is 4-[7-[4-[8-[2-(but-3-enoylamino)ethyl]naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[7-[4-[8-[2-(but-3-enoylamino)ethyl]naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-N-methylbutanamide
PubChem CID18007980
Molecular FormulaC35H40N2O4
Molecular Weight552.72 g/mol
Exact Mass552.30
IUPAC Name4-[7-[4-[8-[2-(but-3-enoylamino)ethyl]naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-N-methylbutanamide
SMILESC=CCC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCCC(=O)NC)c4c3)cc12
InChIInChI=1S/C35H40N2O4/c1-3-9-35(39)37-21-20-29-13-7-12-28-17-19-31(25-33(28)29)41-23-5-4-22-40-30-18-16-27-11-6-10-26(32(27)24-30)14-8-15-34(38)36-2/h3,6-7,10-13,16-19,24-25H,1,4-5,8-9,14-15,20-23H2,2H3,(H,36,38)(H,37,39)
InChIKeyLVZLQZOOISWBDS-UHFFFAOYSA-N
XLogP6.53
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[7-(4-naphthalen-2-yloxybutoxy)naphthalen-1-yl]ethyl]acetamide
CID 90888260
N-[2-[7-[4-[8-[2-(furan-2-carbonylamino)ethyl]naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl]furan-2-carboxamide
CID 18007930
N-[2-(7-propoxynaphthalen-1-yl)ethyl]acetamide
CID 10061753
2-[8-[2-(butanoylamino)ethyl]naphthalen-2-yl]oxyacetic acid
CID 18783026
5-bromo-N-[2-(7-methoxynaphthalen-1-yl)ethyl]pentanamide
CID 19021866
2-[8-[2-(propanoylamino)ethyl]naphthalen-2-yl]oxyacetic acid
CID 18783000
N-[2-[7-[4-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide
CID 46888491
N-[2-(3,4-dimethylphenoxy)ethyl]-3-naphthalen-1-ylpropanamide
CID 100508850
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 139057200
4-(methylamino)-N-(2-naphthalen-1-ylethyl)butanamide;hydrochloride
CID 119722500
methanol;N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 174597749
2-(7-pentoxynaphthalen-1-yl)acetic acid
CID 19086042

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-[8-[2-(but-3-enoylamino)ethyl]naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-N-methylbutanamide?
The IUPAC name of 4-[7-[4-[8-[2-(but-3-enoylamino)ethyl]naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-N-methylbutanamide (CID 18007980) is 4-[7-[4-[8-[2-(but-3-enoylamino)ethyl]naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-N-methylbutanamide.
What is the SMILES notation for 4-[7-[4-[8-[2-(but-3-enoylamino)ethyl]naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-N-methylbutanamide?
The canonical SMILES for 4-[7-[4-[8-[2-(but-3-enoylamino)ethyl]naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-N-methylbutanamide is C=CCC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCCC(=O)NC)c4c3)cc12.
What is the InChIKey of 4-[7-[4-[8-[2-(but-3-enoylamino)ethyl]naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-N-methylbutanamide?
The InChIKey is LVZLQZOOISWBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O4/c1-3-9-35(39)37-21-20-29-13-7-12-28-17-19-31(25-33(28)29)41-23-5-4-22-40-30-18-16-27-11-6-10-26(32(27)24-30)14-8-15-34(38)36-2/h3,6-7,10-13,16-19,24-25H,1,4-5,8-9,14-15,20-23H2,2H3,(H,36,38)(H,37,39).
What are the key properties of 4-[7-[4-[8-[2-(but-3-enoylamino)ethyl]naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-N-methylbutanamide?
4-[7-[4-[8-[2-(but-3-enoylamino)ethyl]naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-N-methylbutanamide has a molecular weight of 552.72 g/mol, XLogP of 6.53, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[4-[8-[2-(but-3-enoylamino)ethyl]naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-N-methylbutanamide is sourced from PubChem (CID 18007980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).