[1-methanimidoyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate

C25H31NO2 — CID 134223143

IUPAC[1-methanimidoyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate
SMILES[H]/N=C/c1c(OC(=O)C=C)ccc2cc(C3CCC(CCCCC)CC3)ccc12
InChIInChI=1S/C25H31NO2/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-22-21(16-20)13-15-24(23(22)17-26)28-25(27)4-2/h4,12-19,26H,2-3,5-11H2,1H3/b26-17+
InChIKeyHNKARAMVRZMXSL-YZSQISJMSA-N
MW377.53 g/mol
LogP6.78
Rot. Bonds8

About [1-methanimidoyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate

[1-methanimidoyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate (PubChem CID 134223143) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is [1-methanimidoyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-methanimidoyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate
PubChem CID134223143
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name[1-methanimidoyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate
SMILES[H]/N=C/c1c(OC(=O)C=C)ccc2cc(C3CCC(CCCCC)CC3)ccc12
InChIInChI=1S/C25H31NO2/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-22-21(16-20)13-15-24(23(22)17-26)28-25(27)4-2/h4,12-19,26H,2-3,5-11H2,1H3/b26-17+
InChIKeyHNKARAMVRZMXSL-YZSQISJMSA-N
XLogP6.78
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[1-methyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate
CID 147665038
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
1-fluoro-6-(4-pentylcyclohexyl)-2-prop-2-enoxynaphthalene
CID 139861263
[1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate
CID 139850018
[6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate
CID 20500391
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate
CID 153435634
1-(difluoromethoxy)-2-ethyl-6-(4-pentylcyclohexyl)naphthalene
CID 139861191
2-[2-[4-(3-hydroxypropyl)cyclohexyl]-5-(4-pentylcyclohexyl)phenoxy]ethyl prop-2-enoate
CID 134193678
1-fluoro-6-(4-pentylcyclohexyl)-2-(trifluoromethyl)naphthalene
CID 139856218
1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-ol
CID 139850039
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
6-(4-pentylcyclohexyl)naphthalen-2-ol
CID 139850093

Frequently Asked Questions

What is the IUPAC name of [1-methanimidoyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate?
The IUPAC name of [1-methanimidoyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate (CID 134223143) is [1-methanimidoyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate.
What is the SMILES notation for [1-methanimidoyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate?
The canonical SMILES for [1-methanimidoyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate is [H]/N=C/c1c(OC(=O)C=C)ccc2cc(C3CCC(CCCCC)CC3)ccc12.
What is the InChIKey of [1-methanimidoyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate?
The InChIKey is HNKARAMVRZMXSL-YZSQISJMSA-N. The full InChI is InChI=1S/C25H31NO2/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-22-21(16-20)13-15-24(23(22)17-26)28-25(27)4-2/h4,12-19,26H,2-3,5-11H2,1H3/b26-17+.
What are the key properties of [1-methanimidoyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate?
[1-methanimidoyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate has a molecular weight of 377.53 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methanimidoyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate is sourced from PubChem (CID 134223143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).