N-[2-[2-[2-[(Z)-5-(5-acetyl-2-methoxy-4-methylphenoxy)-4-(methyldiazenyl)pent-3-enoxy]ethoxy]ethoxy]ethyl]butanamide;(Z)-hex-3-ene-2,5-dione;2-methoxy-6-[(2E)-5-methylhepta-2,6-dien-3-yl]naphthalene

C51H71N3O10 — CID 144702281

IUPACN-[2-[2-[2-[(Z)-5-(5-acetyl-2-methoxy-4-methylphenoxy)-4-(methyldiazenyl)pent-3-enoxy]ethoxy]ethoxy]ethyl]butanamide;(Z)-hex-3-ene-2,5-dione;2-methoxy-6-[(2E)-5-methylhepta-2,6-dien-3-yl]naphthalene
SMILESC=CC(C)C/C(=C\C)c1ccc2cc(OC)ccc2c1.CC(=O)/C=C\C(C)=O.CCCC(=O)NCCOCCOCCOCC/C=C(COc1cc(C(C)=O)c(C)cc1OC)\N=N\C
InChIInChI=1S/C26H41N3O7.C19H22O.C6H8O2/c1-6-8-26(31)28-10-12-34-14-16-35-15-13-33-11-7-9-22(29-27-4)19-36-25-18-23(21(3)30)20(2)17-24(25)32-5;1-5-14(3)11-15(6-2)16-7-8-18-13-19(20-4)10-9-17(18)12-16;1-5(7)3-4-6(2)8/h9,17-18H,6-8,10-16,19H2,1-5H3,(H,28,31);5-10,12-14H,1,11H2,2-4H3;3-4H,1-2H3/b22-9-,29-27+;15-6+;4-3-
InChIKeyKTSCECOVWMYCOM-ZFLQOUJESA-N
MW886.14 g/mol
LogP10.09
Rot. Bonds27

About N-[2-[2-[2-[(Z)-5-(5-acetyl-2-methoxy-4-methylphenoxy)-4-(methyldiazenyl)pent-3-enoxy]ethoxy]ethoxy]ethyl]butanamide;(Z)-hex-3-ene-2,5-dione;2-methoxy-6-[(2E)-5-methylhepta-2,6-dien-3-yl]naphthalene

N-[2-[2-[2-[(Z)-5-(5-acetyl-2-methoxy-4-methylphenoxy)-4-(methyldiazenyl)pent-3-enoxy]ethoxy]ethoxy]ethyl]butanamide;(Z)-hex-3-ene-2,5-dione;2-methoxy-6-[(2E)-5-methylhepta-2,6-dien-3-yl]naphthalene (PubChem CID 144702281) has the molecular formula C51H71N3O10 and a molecular weight of 886.14 g/mol. Its IUPAC name is N-[2-[2-[2-[(Z)-5-(5-acetyl-2-methoxy-4-methylphenoxy)-4-(methyldiazenyl)pent-3-enoxy]ethoxy]ethoxy]ethyl]butanamide;(Z)-hex-3-ene-2,5-dione;2-methoxy-6-[(2E)-5-methylhepta-2,6-dien-3-yl]naphthalene.

Molecular Properties

Compound NameN-[2-[2-[2-[(Z)-5-(5-acetyl-2-methoxy-4-methylphenoxy)-4-(methyldiazenyl)pent-3-enoxy]ethoxy]ethoxy]ethyl]butanamide;(Z)-hex-3-ene-2,5-dione;2-methoxy-6-[(2E)-5-methylhepta-2,6-dien-3-yl]naphthalene
PubChem CID144702281
Molecular FormulaC51H71N3O10
Molecular Weight886.14 g/mol
Exact Mass885.51
IUPAC NameN-[2-[2-[2-[(Z)-5-(5-acetyl-2-methoxy-4-methylphenoxy)-4-(methyldiazenyl)pent-3-enoxy]ethoxy]ethoxy]ethyl]butanamide;(Z)-hex-3-ene-2,5-dione;2-methoxy-6-[(2E)-5-methylhepta-2,6-dien-3-yl]naphthalene
SMILESC=CC(C)C/C(=C\C)c1ccc2cc(OC)ccc2c1.CC(=O)/C=C\C(C)=O.CCCC(=O)NCCOCCOCCOCC/C=C(COc1cc(C(C)=O)c(C)cc1OC)\N=N\C
InChIInChI=1S/C26H41N3O7.C19H22O.C6H8O2/c1-6-8-26(31)28-10-12-34-14-16-35-15-13-33-11-7-9-22(29-27-4)19-36-25-18-23(21(3)30)20(2)17-24(25)32-5;1-5-14(3)11-15(6-2)16-7-8-18-13-19(20-4)10-9-17(18)12-16;1-5(7)3-4-6(2)8/h9,17-18H,6-8,10-16,19H2,1-5H3,(H,28,31);5-10,12-14H,1,11H2,2-4H3;3-4H,1-2H3/b22-9-,29-27+;15-6+;4-3-
InChIKeyKTSCECOVWMYCOM-ZFLQOUJESA-N
XLogP10.09
TPSA160.41 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.14
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[2-[2-[(Z)-5-(5-acetyl-2-methoxy-4-methylphenoxy)-4-(methyldiazenyl)pent-3-enoxy]ethoxy]ethoxy]ethyl]butanamide;(Z)-hex-3-ene-2,5-dione;2-methoxy-6-[(2E)-5-methylhepta-2,6-dien-3-yl]naphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[(Z)-5-(5-acetyl-2-methoxy-4-methylphenoxy)-4-(methyldiazenyl)pent-3-enoxy]ethoxy]ethoxy]ethyl]butanamide;(Z)-hex-3-ene-2,5-dione;2-methoxy-6-[(2E)-5-methylhepta-2,6-dien-3-yl]naphthalene?
The IUPAC name of N-[2-[2-[2-[(Z)-5-(5-acetyl-2-methoxy-4-methylphenoxy)-4-(methyldiazenyl)pent-3-enoxy]ethoxy]ethoxy]ethyl]butanamide;(Z)-hex-3-ene-2,5-dione;2-methoxy-6-[(2E)-5-methylhepta-2,6-dien-3-yl]naphthalene (CID 144702281) is N-[2-[2-[2-[(Z)-5-(5-acetyl-2-methoxy-4-methylphenoxy)-4-(methyldiazenyl)pent-3-enoxy]ethoxy]ethoxy]ethyl]butanamide;(Z)-hex-3-ene-2,5-dione;2-methoxy-6-[(2E)-5-methylhepta-2,6-dien-3-yl]naphthalene.
What is the SMILES notation for N-[2-[2-[2-[(Z)-5-(5-acetyl-2-methoxy-4-methylphenoxy)-4-(methyldiazenyl)pent-3-enoxy]ethoxy]ethoxy]ethyl]butanamide;(Z)-hex-3-ene-2,5-dione;2-methoxy-6-[(2E)-5-methylhepta-2,6-dien-3-yl]naphthalene?
The canonical SMILES for N-[2-[2-[2-[(Z)-5-(5-acetyl-2-methoxy-4-methylphenoxy)-4-(methyldiazenyl)pent-3-enoxy]ethoxy]ethoxy]ethyl]butanamide;(Z)-hex-3-ene-2,5-dione;2-methoxy-6-[(2E)-5-methylhepta-2,6-dien-3-yl]naphthalene is C=CC(C)C/C(=C\C)c1ccc2cc(OC)ccc2c1.CC(=O)/C=C\C(C)=O.CCCC(=O)NCCOCCOCCOCC/C=C(COc1cc(C(C)=O)c(C)cc1OC)\N=N\C.
What is the InChIKey of N-[2-[2-[2-[(Z)-5-(5-acetyl-2-methoxy-4-methylphenoxy)-4-(methyldiazenyl)pent-3-enoxy]ethoxy]ethoxy]ethyl]butanamide;(Z)-hex-3-ene-2,5-dione;2-methoxy-6-[(2E)-5-methylhepta-2,6-dien-3-yl]naphthalene?
The InChIKey is KTSCECOVWMYCOM-ZFLQOUJESA-N. The full InChI is InChI=1S/C26H41N3O7.C19H22O.C6H8O2/c1-6-8-26(31)28-10-12-34-14-16-35-15-13-33-11-7-9-22(29-27-4)19-36-25-18-23(21(3)30)20(2)17-24(25)32-5;1-5-14(3)11-15(6-2)16-7-8-18-13-19(20-4)10-9-17(18)12-16;1-5(7)3-4-6(2)8/h9,17-18H,6-8,10-16,19H2,1-5H3,(H,28,31);5-10,12-14H,1,11H2,2-4H3;3-4H,1-2H3/b22-9-,29-27+;15-6+;4-3-.
What are the key properties of N-[2-[2-[2-[(Z)-5-(5-acetyl-2-methoxy-4-methylphenoxy)-4-(methyldiazenyl)pent-3-enoxy]ethoxy]ethoxy]ethyl]butanamide;(Z)-hex-3-ene-2,5-dione;2-methoxy-6-[(2E)-5-methylhepta-2,6-dien-3-yl]naphthalene?
N-[2-[2-[2-[(Z)-5-(5-acetyl-2-methoxy-4-methylphenoxy)-4-(methyldiazenyl)pent-3-enoxy]ethoxy]ethoxy]ethyl]butanamide;(Z)-hex-3-ene-2,5-dione;2-methoxy-6-[(2E)-5-methylhepta-2,6-dien-3-yl]naphthalene has a molecular weight of 886.14 g/mol, XLogP of 10.09, 27 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[(Z)-5-(5-acetyl-2-methoxy-4-methylphenoxy)-4-(methyldiazenyl)pent-3-enoxy]ethoxy]ethoxy]ethyl]butanamide;(Z)-hex-3-ene-2,5-dione;2-methoxy-6-[(2E)-5-methylhepta-2,6-dien-3-yl]naphthalene is sourced from PubChem (CID 144702281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).