ethyl (E)-3-(6-amino-8-methoxy-3,4-dihydro-2H-chromen-7-yl)prop-2-enoate

C15H19NO4 — CID 122648988

IUPACethyl (E)-3-(6-amino-8-methoxy-3,4-dihydro-2H-chromen-7-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(N)cc2c(c1OC)OCCC2
InChIInChI=1S/C15H19NO4/c1-3-19-13(17)7-6-11-12(16)9-10-5-4-8-20-14(10)15(11)18-2/h6-7,9H,3-5,8,16H2,1-2H3/b7-6+
InChIKeyONVXTBGBVFRCOV-VOTSOKGWSA-N
MW277.32 g/mol
LogP2.18
Rot. Bonds4

About ethyl (E)-3-(6-amino-8-methoxy-3,4-dihydro-2H-chromen-7-yl)prop-2-enoate

ethyl (E)-3-(6-amino-8-methoxy-3,4-dihydro-2H-chromen-7-yl)prop-2-enoate (PubChem CID 122648988) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl (E)-3-(6-amino-8-methoxy-3,4-dihydro-2H-chromen-7-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(6-amino-8-methoxy-3,4-dihydro-2H-chromen-7-yl)prop-2-enoate
PubChem CID122648988
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nameethyl (E)-3-(6-amino-8-methoxy-3,4-dihydro-2H-chromen-7-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(N)cc2c(c1OC)OCCC2
InChIInChI=1S/C15H19NO4/c1-3-19-13(17)7-6-11-12(16)9-10-5-4-8-20-14(10)15(11)18-2/h6-7,9H,3-5,8,16H2,1-2H3/b7-6+
InChIKeyONVXTBGBVFRCOV-VOTSOKGWSA-N
XLogP2.18
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(6-amino-8-methoxy-3,4-dihydro-2H-chromen-7-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(6-amino-8-methoxy-3,4-dihydro-2H-chromen-7-yl)prop-2-enoate (CID 122648988) is ethyl (E)-3-(6-amino-8-methoxy-3,4-dihydro-2H-chromen-7-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(6-amino-8-methoxy-3,4-dihydro-2H-chromen-7-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(6-amino-8-methoxy-3,4-dihydro-2H-chromen-7-yl)prop-2-enoate is CCOC(=O)/C=C/c1c(N)cc2c(c1OC)OCCC2.
What is the InChIKey of ethyl (E)-3-(6-amino-8-methoxy-3,4-dihydro-2H-chromen-7-yl)prop-2-enoate?
The InChIKey is ONVXTBGBVFRCOV-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-19-13(17)7-6-11-12(16)9-10-5-4-8-20-14(10)15(11)18-2/h6-7,9H,3-5,8,16H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-3-(6-amino-8-methoxy-3,4-dihydro-2H-chromen-7-yl)prop-2-enoate?
ethyl (E)-3-(6-amino-8-methoxy-3,4-dihydro-2H-chromen-7-yl)prop-2-enoate has a molecular weight of 277.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(6-amino-8-methoxy-3,4-dihydro-2H-chromen-7-yl)prop-2-enoate is sourced from PubChem (CID 122648988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).