methyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate

C18H18N2O4 — CID 102374374

IUPACmethyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(N)c(N)c(/C=C/C(=O)OC)c2ccccc12
InChIInChI=1S/C18H18N2O4/c1-23-15(21)9-7-13-11-5-3-4-6-12(11)14(18(20)17(13)19)8-10-16(22)24-2/h3-10H,19-20H2,1-2H3/b9-7+,10-8+
InChIKeyZJICIAITRDXQPD-FIFLTTCUSA-N
MW326.35 g/mol
LogP2.38
Rot. Bonds4

About methyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate

methyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate (PubChem CID 102374374) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate
PubChem CID102374374
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namemethyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(N)c(N)c(/C=C/C(=O)OC)c2ccccc12
InChIInChI=1S/C18H18N2O4/c1-23-15(21)9-7-13-11-5-3-4-6-12(11)14(18(20)17(13)19)8-10-16(22)24-2/h3-10H,19-20H2,1-2H3/b9-7+,10-8+
InChIKeyZJICIAITRDXQPD-FIFLTTCUSA-N
XLogP2.38
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[2-[(E)-prop-1-enyl]-1H-indol-3-yl]prop-2-enoate
CID 14361996
methyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate
CID 72733964
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
methyl (E)-3-(2-amino-6-fluorophenyl)prop-2-enoate
CID 69423141
methyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate
CID 14642760
methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate
CID 57270880
methyl (E)-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoate
CID 10635746
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 3-(2-hydroxy-6-methylphenyl)prop-2-enoate
CID 169478717
methyl 3-(2-amino-3-fluorophenyl)prop-2-enoate
CID 85435170
methyl (E)-3-(9H-carbazol-1-yl)prop-2-enoate
CID 162411869

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate (CID 102374374) is methyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate is COC(=O)/C=C/c1c(N)c(N)c(/C=C/C(=O)OC)c2ccccc12.
What is the InChIKey of methyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate?
The InChIKey is ZJICIAITRDXQPD-FIFLTTCUSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-23-15(21)9-7-13-11-5-3-4-6-12(11)14(18(20)17(13)19)8-10-16(22)24-2/h3-10H,19-20H2,1-2H3/b9-7+,10-8+.
What are the key properties of methyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate?
methyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate has a molecular weight of 326.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate is sourced from PubChem (CID 102374374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).