methyl 3-[7-ethyl-2-oxo-4-(propan-2-ylamino)chromen-3-yl]prop-2-enoate

C18H21NO4 — CID 72597767

IUPACmethyl 3-[7-ethyl-2-oxo-4-(propan-2-ylamino)chromen-3-yl]prop-2-enoate
SMILESCCc1ccc2c(NC(C)C)c(C=CC(=O)OC)c(=O)oc2c1
InChIInChI=1S/C18H21NO4/c1-5-12-6-7-13-15(10-12)23-18(21)14(8-9-16(20)22-4)17(13)19-11(2)3/h6-11,19H,5H2,1-4H3
InChIKeyDLWPGHOZSQMBKV-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.36
Rot. Bonds5

About methyl 3-[7-ethyl-2-oxo-4-(propan-2-ylamino)chromen-3-yl]prop-2-enoate

methyl 3-[7-ethyl-2-oxo-4-(propan-2-ylamino)chromen-3-yl]prop-2-enoate (PubChem CID 72597767) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 3-[7-ethyl-2-oxo-4-(propan-2-ylamino)chromen-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[7-ethyl-2-oxo-4-(propan-2-ylamino)chromen-3-yl]prop-2-enoate
PubChem CID72597767
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namemethyl 3-[7-ethyl-2-oxo-4-(propan-2-ylamino)chromen-3-yl]prop-2-enoate
SMILESCCc1ccc2c(NC(C)C)c(C=CC(=O)OC)c(=O)oc2c1
InChIInChI=1S/C18H21NO4/c1-5-12-6-7-13-15(10-12)23-18(21)14(8-9-16(20)22-4)17(13)19-11(2)3/h6-11,19H,5H2,1-4H3
InChIKeyDLWPGHOZSQMBKV-UHFFFAOYSA-N
XLogP3.36
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-ethyl-2-oxo-4-(propan-2-ylamino)chromen-3-yl]prop-2-enoate?
The IUPAC name of methyl 3-[7-ethyl-2-oxo-4-(propan-2-ylamino)chromen-3-yl]prop-2-enoate (CID 72597767) is methyl 3-[7-ethyl-2-oxo-4-(propan-2-ylamino)chromen-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[7-ethyl-2-oxo-4-(propan-2-ylamino)chromen-3-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[7-ethyl-2-oxo-4-(propan-2-ylamino)chromen-3-yl]prop-2-enoate is CCc1ccc2c(NC(C)C)c(C=CC(=O)OC)c(=O)oc2c1.
What is the InChIKey of methyl 3-[7-ethyl-2-oxo-4-(propan-2-ylamino)chromen-3-yl]prop-2-enoate?
The InChIKey is DLWPGHOZSQMBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-5-12-6-7-13-15(10-12)23-18(21)14(8-9-16(20)22-4)17(13)19-11(2)3/h6-11,19H,5H2,1-4H3.
What are the key properties of methyl 3-[7-ethyl-2-oxo-4-(propan-2-ylamino)chromen-3-yl]prop-2-enoate?
methyl 3-[7-ethyl-2-oxo-4-(propan-2-ylamino)chromen-3-yl]prop-2-enoate has a molecular weight of 315.37 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-ethyl-2-oxo-4-(propan-2-ylamino)chromen-3-yl]prop-2-enoate is sourced from PubChem (CID 72597767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).