methyl 4-[[(2Z)-2-(6,7-dimethoxy-2-methoxysulfonyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetyl]amino]butanoate

C20H27NO8S — CID 5383420

IUPACmethyl 4-[[(2Z)-2-(6,7-dimethoxy-2-methoxysulfonyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)/C=C1/c2cc(OC)c(OC)cc2CCC1S(=O)(=O)OC
InChIInChI=1S/C20H27NO8S/c1-26-16-10-13-7-8-18(30(24,25)29-4)15(14(13)11-17(16)27-2)12-19(22)21-9-5-6-20(23)28-3/h10-12,18H,5-9H2,1-4H3,(H,21,22)/b15-12-
InChIKeyBSUFGTQIKKYHBU-QINSGFPZSA-N
MW441.50 g/mol
LogP1.45
Rot. Bonds9

About methyl 4-[[(2Z)-2-(6,7-dimethoxy-2-methoxysulfonyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetyl]amino]butanoate

methyl 4-[[(2Z)-2-(6,7-dimethoxy-2-methoxysulfonyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetyl]amino]butanoate (PubChem CID 5383420) has the molecular formula C20H27NO8S and a molecular weight of 441.50 g/mol. Its IUPAC name is methyl 4-[[(2Z)-2-(6,7-dimethoxy-2-methoxysulfonyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(2Z)-2-(6,7-dimethoxy-2-methoxysulfonyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetyl]amino]butanoate
PubChem CID5383420
Molecular FormulaC20H27NO8S
Molecular Weight441.50 g/mol
Exact Mass441.15
IUPAC Namemethyl 4-[[(2Z)-2-(6,7-dimethoxy-2-methoxysulfonyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)/C=C1/c2cc(OC)c(OC)cc2CCC1S(=O)(=O)OC
InChIInChI=1S/C20H27NO8S/c1-26-16-10-13-7-8-18(30(24,25)29-4)15(14(13)11-17(16)27-2)12-19(22)21-9-5-6-20(23)28-3/h10-12,18H,5-9H2,1-4H3,(H,21,22)/b15-12-
InChIKeyBSUFGTQIKKYHBU-QINSGFPZSA-N
XLogP1.45
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2Z)-2-(6,7-dimethoxy-2-methoxysulfonyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[(2Z)-2-(6,7-dimethoxy-2-methoxysulfonyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetyl]amino]butanoate (CID 5383420) is methyl 4-[[(2Z)-2-(6,7-dimethoxy-2-methoxysulfonyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(2Z)-2-(6,7-dimethoxy-2-methoxysulfonyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(2Z)-2-(6,7-dimethoxy-2-methoxysulfonyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetyl]amino]butanoate is COC(=O)CCCNC(=O)/C=C1/c2cc(OC)c(OC)cc2CCC1S(=O)(=O)OC.
What is the InChIKey of methyl 4-[[(2Z)-2-(6,7-dimethoxy-2-methoxysulfonyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetyl]amino]butanoate?
The InChIKey is BSUFGTQIKKYHBU-QINSGFPZSA-N. The full InChI is InChI=1S/C20H27NO8S/c1-26-16-10-13-7-8-18(30(24,25)29-4)15(14(13)11-17(16)27-2)12-19(22)21-9-5-6-20(23)28-3/h10-12,18H,5-9H2,1-4H3,(H,21,22)/b15-12-.
What are the key properties of methyl 4-[[(2Z)-2-(6,7-dimethoxy-2-methoxysulfonyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetyl]amino]butanoate?
methyl 4-[[(2Z)-2-(6,7-dimethoxy-2-methoxysulfonyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetyl]amino]butanoate has a molecular weight of 441.50 g/mol, XLogP of 1.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2Z)-2-(6,7-dimethoxy-2-methoxysulfonyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetyl]amino]butanoate is sourced from PubChem (CID 5383420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).