5-(2-methylprop-2-enoyloxy)pentyl naphthalene-1-carboxylate;5-(2-phenylethenyl)benzene-1,3-diamine

C34H36N2O4 — CID 174584465

IUPAC5-(2-methylprop-2-enoyloxy)pentyl naphthalene-1-carboxylate;5-(2-phenylethenyl)benzene-1,3-diamine
SMILESC=C(C)C(=O)OCCCCCOC(=O)c1cccc2ccccc12.Nc1cc(N)cc(C=Cc2ccccc2)c1
InChIInChI=1S/C20H22O4.C14H14N2/c1-15(2)19(21)23-13-6-3-7-14-24-20(22)18-12-8-10-16-9-4-5-11-17(16)18;15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h4-5,8-12H,1,3,6-7,13-14H2,2H3;1-10H,15-16H2
InChIKeyXXLOLGFNYCWPSZ-UHFFFAOYSA-N
MW536.67 g/mol
LogP7.31
Rot. Bonds10

About 5-(2-methylprop-2-enoyloxy)pentyl naphthalene-1-carboxylate;5-(2-phenylethenyl)benzene-1,3-diamine

5-(2-methylprop-2-enoyloxy)pentyl naphthalene-1-carboxylate;5-(2-phenylethenyl)benzene-1,3-diamine (PubChem CID 174584465) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is 5-(2-methylprop-2-enoyloxy)pentyl naphthalene-1-carboxylate;5-(2-phenylethenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-(2-methylprop-2-enoyloxy)pentyl naphthalene-1-carboxylate;5-(2-phenylethenyl)benzene-1,3-diamine
PubChem CID174584465
Molecular FormulaC34H36N2O4
Molecular Weight536.67 g/mol
Exact Mass536.27
IUPAC Name5-(2-methylprop-2-enoyloxy)pentyl naphthalene-1-carboxylate;5-(2-phenylethenyl)benzene-1,3-diamine
SMILESC=C(C)C(=O)OCCCCCOC(=O)c1cccc2ccccc12.Nc1cc(N)cc(C=Cc2ccccc2)c1
InChIInChI=1S/C20H22O4.C14H14N2/c1-15(2)19(21)23-13-6-3-7-14-24-20(22)18-12-8-10-16-9-4-5-11-17(16)18;15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h4-5,8-12H,1,3,6-7,13-14H2,2H3;1-10H,15-16H2
InChIKeyXXLOLGFNYCWPSZ-UHFFFAOYSA-N
XLogP7.31
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

azane;dodecyl naphthalene-1-carboxylate
CID 172795658
octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174890269
dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174889777
8-naphthalen-2-yloxyoctyl 2-methylprop-2-enoate
CID 67166599
1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 151164300
3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 118333815
3-phenoxypropyl naphthalene-1-carboxylate
CID 71029614
2-methylprop-2-enyl naphthalene-1-carboxylate
CID 22594823
2-methylprop-2-enoyloxymethyl 6,7-dihydroxynaphthalene-1-carboxylate
CID 129174183
6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433036
6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433035
sodium;hydride;3-hydroxypropyl naphthalene-1-carboxylate
CID 174690004

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-2-enoyloxy)pentyl naphthalene-1-carboxylate;5-(2-phenylethenyl)benzene-1,3-diamine?
The IUPAC name of 5-(2-methylprop-2-enoyloxy)pentyl naphthalene-1-carboxylate;5-(2-phenylethenyl)benzene-1,3-diamine (CID 174584465) is 5-(2-methylprop-2-enoyloxy)pentyl naphthalene-1-carboxylate;5-(2-phenylethenyl)benzene-1,3-diamine.
What is the SMILES notation for 5-(2-methylprop-2-enoyloxy)pentyl naphthalene-1-carboxylate;5-(2-phenylethenyl)benzene-1,3-diamine?
The canonical SMILES for 5-(2-methylprop-2-enoyloxy)pentyl naphthalene-1-carboxylate;5-(2-phenylethenyl)benzene-1,3-diamine is C=C(C)C(=O)OCCCCCOC(=O)c1cccc2ccccc12.Nc1cc(N)cc(C=Cc2ccccc2)c1.
What is the InChIKey of 5-(2-methylprop-2-enoyloxy)pentyl naphthalene-1-carboxylate;5-(2-phenylethenyl)benzene-1,3-diamine?
The InChIKey is XXLOLGFNYCWPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4.C14H14N2/c1-15(2)19(21)23-13-6-3-7-14-24-20(22)18-12-8-10-16-9-4-5-11-17(16)18;15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h4-5,8-12H,1,3,6-7,13-14H2,2H3;1-10H,15-16H2.
What are the key properties of 5-(2-methylprop-2-enoyloxy)pentyl naphthalene-1-carboxylate;5-(2-phenylethenyl)benzene-1,3-diamine?
5-(2-methylprop-2-enoyloxy)pentyl naphthalene-1-carboxylate;5-(2-phenylethenyl)benzene-1,3-diamine has a molecular weight of 536.67 g/mol, XLogP of 7.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-2-enoyloxy)pentyl naphthalene-1-carboxylate;5-(2-phenylethenyl)benzene-1,3-diamine is sourced from PubChem (CID 174584465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).