[(1S)-4-methyl-1-(1,4,5,8-tetraethoxynaphthalen-2-yl)pent-3-enyl] 3-(dimethylamino)propanoate

C29H43NO6 — CID 50914517

IUPAC[(1S)-4-methyl-1-(1,4,5,8-tetraethoxynaphthalen-2-yl)pent-3-enyl] 3-(dimethylamino)propanoate
SMILESCCOc1ccc(OCC)c2c(OCC)c([C@H](CC=C(C)C)OC(=O)CCN(C)C)cc(OCC)c12
InChIInChI=1S/C29H43NO6/c1-9-32-23-15-16-24(33-10-2)28-27(23)25(34-11-3)19-21(29(28)35-12-4)22(14-13-20(5)6)36-26(31)17-18-30(7)8/h13,15-16,19,22H,9-12,14,17-18H2,1-8H3/t22-/m0/s1
InChIKeyMXPSTYPZSMFDAB-QFIPXVFZSA-N
MW501.66 g/mol
LogP6.33
Rot. Bonds15

About [(1S)-4-methyl-1-(1,4,5,8-tetraethoxynaphthalen-2-yl)pent-3-enyl] 3-(dimethylamino)propanoate

[(1S)-4-methyl-1-(1,4,5,8-tetraethoxynaphthalen-2-yl)pent-3-enyl] 3-(dimethylamino)propanoate (PubChem CID 50914517) has the molecular formula C29H43NO6 and a molecular weight of 501.66 g/mol. Its IUPAC name is [(1S)-4-methyl-1-(1,4,5,8-tetraethoxynaphthalen-2-yl)pent-3-enyl] 3-(dimethylamino)propanoate.

Molecular Properties

Compound Name[(1S)-4-methyl-1-(1,4,5,8-tetraethoxynaphthalen-2-yl)pent-3-enyl] 3-(dimethylamino)propanoate
PubChem CID50914517
Molecular FormulaC29H43NO6
Molecular Weight501.66 g/mol
Exact Mass501.31
IUPAC Name[(1S)-4-methyl-1-(1,4,5,8-tetraethoxynaphthalen-2-yl)pent-3-enyl] 3-(dimethylamino)propanoate
SMILESCCOc1ccc(OCC)c2c(OCC)c([C@H](CC=C(C)C)OC(=O)CCN(C)C)cc(OCC)c12
InChIInChI=1S/C29H43NO6/c1-9-32-23-15-16-24(33-10-2)28-27(23)25(34-11-3)19-21(29(28)35-12-4)22(14-13-20(5)6)36-26(31)17-18-30(7)8/h13,15-16,19,22H,9-12,14,17-18H2,1-8H3/t22-/m0/s1
InChIKeyMXPSTYPZSMFDAB-QFIPXVFZSA-N
XLogP6.33
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-4-methyl-1-(1,4,5,8-tetraethoxynaphthalen-2-yl)pent-3-enyl] 3-(dimethylamino)propanoate?
The IUPAC name of [(1S)-4-methyl-1-(1,4,5,8-tetraethoxynaphthalen-2-yl)pent-3-enyl] 3-(dimethylamino)propanoate (CID 50914517) is [(1S)-4-methyl-1-(1,4,5,8-tetraethoxynaphthalen-2-yl)pent-3-enyl] 3-(dimethylamino)propanoate.
What is the SMILES notation for [(1S)-4-methyl-1-(1,4,5,8-tetraethoxynaphthalen-2-yl)pent-3-enyl] 3-(dimethylamino)propanoate?
The canonical SMILES for [(1S)-4-methyl-1-(1,4,5,8-tetraethoxynaphthalen-2-yl)pent-3-enyl] 3-(dimethylamino)propanoate is CCOc1ccc(OCC)c2c(OCC)c([C@H](CC=C(C)C)OC(=O)CCN(C)C)cc(OCC)c12.
What is the InChIKey of [(1S)-4-methyl-1-(1,4,5,8-tetraethoxynaphthalen-2-yl)pent-3-enyl] 3-(dimethylamino)propanoate?
The InChIKey is MXPSTYPZSMFDAB-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H43NO6/c1-9-32-23-15-16-24(33-10-2)28-27(23)25(34-11-3)19-21(29(28)35-12-4)22(14-13-20(5)6)36-26(31)17-18-30(7)8/h13,15-16,19,22H,9-12,14,17-18H2,1-8H3/t22-/m0/s1.
What are the key properties of [(1S)-4-methyl-1-(1,4,5,8-tetraethoxynaphthalen-2-yl)pent-3-enyl] 3-(dimethylamino)propanoate?
[(1S)-4-methyl-1-(1,4,5,8-tetraethoxynaphthalen-2-yl)pent-3-enyl] 3-(dimethylamino)propanoate has a molecular weight of 501.66 g/mol, XLogP of 6.33, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-methyl-1-(1,4,5,8-tetraethoxynaphthalen-2-yl)pent-3-enyl] 3-(dimethylamino)propanoate is sourced from PubChem (CID 50914517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).