methyl 7-[(1-methoxypropan-2-ylamino)methyl]-8-naphthalen-1-yloxyoct-6-enoate

C24H33NO4 — CID 66987341

IUPACmethyl 7-[(1-methoxypropan-2-ylamino)methyl]-8-naphthalen-1-yloxyoct-6-enoate
SMILESCOCC(C)NCC(=CCCCCC(=O)OC)COc1cccc2ccccc12
InChIInChI=1S/C24H33NO4/c1-19(17-27-2)25-16-20(10-5-4-6-15-24(26)28-3)18-29-23-14-9-12-21-11-7-8-13-22(21)23/h7-14,19,25H,4-6,15-18H2,1-3H3
InChIKeyFHXNMFSBZRILHZ-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.50
Rot. Bonds13

About methyl 7-[(1-methoxypropan-2-ylamino)methyl]-8-naphthalen-1-yloxyoct-6-enoate

methyl 7-[(1-methoxypropan-2-ylamino)methyl]-8-naphthalen-1-yloxyoct-6-enoate (PubChem CID 66987341) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is methyl 7-[(1-methoxypropan-2-ylamino)methyl]-8-naphthalen-1-yloxyoct-6-enoate.

Molecular Properties

Compound Namemethyl 7-[(1-methoxypropan-2-ylamino)methyl]-8-naphthalen-1-yloxyoct-6-enoate
PubChem CID66987341
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Namemethyl 7-[(1-methoxypropan-2-ylamino)methyl]-8-naphthalen-1-yloxyoct-6-enoate
SMILESCOCC(C)NCC(=CCCCCC(=O)OC)COc1cccc2ccccc12
InChIInChI=1S/C24H33NO4/c1-19(17-27-2)25-16-20(10-5-4-6-15-24(26)28-3)18-29-23-14-9-12-21-11-7-8-13-22(21)23/h7-14,19,25H,4-6,15-18H2,1-3H3
InChIKeyFHXNMFSBZRILHZ-UHFFFAOYSA-N
XLogP4.50
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987892
methyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 141170931
methyl 8-naphthalen-1-yloxyoct-6-enoate
CID 140570475
methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987722
N-hydroxy-7-(naphthalen-1-yloxymethyl)-8-[(1-propan-2-ylpiperidin-4-yl)amino]oct-6-enamide
CID 74349091
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
7-[[2-(4-fluorophenyl)ethylamino]methyl]-8-naphthalen-1-yloxyoct-6-enoic acid
CID 66987273
methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987647
methyl 3-[(2-naphthalen-1-yloxyacetyl)amino]propanoate
CID 26635464
(Z)-N-[4-(dimethylamino)butyl]-N'-hydroxy-3-(naphthalen-1-yloxymethyl)non-3-enediamide
CID 167158499
dinaphthalen-1-yl dodecanedioate
CID 14512922
2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid
CID 66987025

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1-methoxypropan-2-ylamino)methyl]-8-naphthalen-1-yloxyoct-6-enoate?
The IUPAC name of methyl 7-[(1-methoxypropan-2-ylamino)methyl]-8-naphthalen-1-yloxyoct-6-enoate (CID 66987341) is methyl 7-[(1-methoxypropan-2-ylamino)methyl]-8-naphthalen-1-yloxyoct-6-enoate.
What is the SMILES notation for methyl 7-[(1-methoxypropan-2-ylamino)methyl]-8-naphthalen-1-yloxyoct-6-enoate?
The canonical SMILES for methyl 7-[(1-methoxypropan-2-ylamino)methyl]-8-naphthalen-1-yloxyoct-6-enoate is COCC(C)NCC(=CCCCCC(=O)OC)COc1cccc2ccccc12.
What is the InChIKey of methyl 7-[(1-methoxypropan-2-ylamino)methyl]-8-naphthalen-1-yloxyoct-6-enoate?
The InChIKey is FHXNMFSBZRILHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4/c1-19(17-27-2)25-16-20(10-5-4-6-15-24(26)28-3)18-29-23-14-9-12-21-11-7-8-13-22(21)23/h7-14,19,25H,4-6,15-18H2,1-3H3.
What are the key properties of methyl 7-[(1-methoxypropan-2-ylamino)methyl]-8-naphthalen-1-yloxyoct-6-enoate?
methyl 7-[(1-methoxypropan-2-ylamino)methyl]-8-naphthalen-1-yloxyoct-6-enoate has a molecular weight of 399.53 g/mol, XLogP of 4.50, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1-methoxypropan-2-ylamino)methyl]-8-naphthalen-1-yloxyoct-6-enoate is sourced from PubChem (CID 66987341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).