methyl 4-[2-[(N-ethyl-2-hydroxyanilino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate

C30H29NO4 — CID 91299887

IUPACmethyl 4-[2-[(N-ethyl-2-hydroxyanilino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
SMILESCCN(CC(=Cc1ccc(C(=O)OC)cc1)COc1cccc2ccccc12)c1ccccc1O
InChIInChI=1S/C30H29NO4/c1-3-31(27-12-6-7-13-28(27)32)20-23(19-22-15-17-25(18-16-22)30(33)34-2)21-35-29-14-8-10-24-9-4-5-11-26(24)29/h4-19,32H,3,20-21H2,1-2H3
InChIKeyKLQZPVDIDQHIEI-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.32
Rot. Bonds9

About methyl 4-[2-[(N-ethyl-2-hydroxyanilino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate

methyl 4-[2-[(N-ethyl-2-hydroxyanilino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate (PubChem CID 91299887) has the molecular formula C30H29NO4 and a molecular weight of 467.57 g/mol. Its IUPAC name is methyl 4-[2-[(N-ethyl-2-hydroxyanilino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(N-ethyl-2-hydroxyanilino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
PubChem CID91299887
Molecular FormulaC30H29NO4
Molecular Weight467.57 g/mol
Exact Mass467.21
IUPAC Namemethyl 4-[2-[(N-ethyl-2-hydroxyanilino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
SMILESCCN(CC(=Cc1ccc(C(=O)OC)cc1)COc1cccc2ccccc12)c1ccccc1O
InChIInChI=1S/C30H29NO4/c1-3-31(27-12-6-7-13-28(27)32)20-23(19-22-15-17-25(18-16-22)30(33)34-2)21-35-29-14-8-10-24-9-4-5-11-26(24)29/h4-19,32H,3,20-21H2,1-2H3
InChIKeyKLQZPVDIDQHIEI-UHFFFAOYSA-N
XLogP6.32
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 59245026
methyl 4-[(Z)-2-[[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 142688001
methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-piperidin-1-ylprop-1-enyl]benzoate
CID 142687999
methyl 4-[(Z)-2-[(cyclohexylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 140547254
methyl 4-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 91404250
methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate
CID 140547243
methyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate
CID 91590334
methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate
CID 140547245
methyl 4-[(Z)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 140547222
4-[(Z)-2-[[ethyl(2-morpholin-4-ylethyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987270
N-hydroxy-4-[(E)-2-[(2-methoxyethylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzamide
CID 87225914
methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
CID 142672521

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(N-ethyl-2-hydroxyanilino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[2-[(N-ethyl-2-hydroxyanilino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate (CID 91299887) is methyl 4-[2-[(N-ethyl-2-hydroxyanilino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(N-ethyl-2-hydroxyanilino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[2-[(N-ethyl-2-hydroxyanilino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate is CCN(CC(=Cc1ccc(C(=O)OC)cc1)COc1cccc2ccccc12)c1ccccc1O.
What is the InChIKey of methyl 4-[2-[(N-ethyl-2-hydroxyanilino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate?
The InChIKey is KLQZPVDIDQHIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO4/c1-3-31(27-12-6-7-13-28(27)32)20-23(19-22-15-17-25(18-16-22)30(33)34-2)21-35-29-14-8-10-24-9-4-5-11-26(24)29/h4-19,32H,3,20-21H2,1-2H3.
What are the key properties of methyl 4-[2-[(N-ethyl-2-hydroxyanilino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate?
methyl 4-[2-[(N-ethyl-2-hydroxyanilino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate has a molecular weight of 467.57 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(N-ethyl-2-hydroxyanilino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate is sourced from PubChem (CID 91299887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).