N-[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]-2-oxo-7-[(prop-2-enoylamino)methoxy]chromene-3-carboxamide

C31H29N3O6 — CID 153429290

IUPACN-[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]-2-oxo-7-[(prop-2-enoylamino)methoxy]chromene-3-carboxamide
SMILESC=COCNc1ccc(CCc2ccc(NC(=O)c3cc4ccc(OCNC(=O)C=C)cc4oc3=O)cc2)cc1
InChIInChI=1S/C31H29N3O6/c1-3-29(35)33-20-39-26-16-11-23-17-27(31(37)40-28(23)18-26)30(36)34-25-14-9-22(10-15-25)6-5-21-7-12-24(13-8-21)32-19-38-4-2/h3-4,7-18,32H,1-2,5-6,19-20H2,(H,33,35)(H,34,36)
InChIKeyOFYCACIWCOHVDG-UHFFFAOYSA-N
MW539.59 g/mol
LogP5.00
Rot. Bonds13

About N-[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]-2-oxo-7-[(prop-2-enoylamino)methoxy]chromene-3-carboxamide

N-[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]-2-oxo-7-[(prop-2-enoylamino)methoxy]chromene-3-carboxamide (PubChem CID 153429290) has the molecular formula C31H29N3O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is N-[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]-2-oxo-7-[(prop-2-enoylamino)methoxy]chromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]-2-oxo-7-[(prop-2-enoylamino)methoxy]chromene-3-carboxamide
PubChem CID153429290
Molecular FormulaC31H29N3O6
Molecular Weight539.59 g/mol
Exact Mass539.21
IUPAC NameN-[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]-2-oxo-7-[(prop-2-enoylamino)methoxy]chromene-3-carboxamide
SMILESC=COCNc1ccc(CCc2ccc(NC(=O)c3cc4ccc(OCNC(=O)C=C)cc4oc3=O)cc2)cc1
InChIInChI=1S/C31H29N3O6/c1-3-29(35)33-20-39-26-16-11-23-17-27(31(37)40-28(23)18-26)30(36)34-25-14-9-22(10-15-25)6-5-21-7-12-24(13-8-21)32-19-38-4-2/h3-4,7-18,32H,1-2,5-6,19-20H2,(H,33,35)(H,34,36)
InChIKeyOFYCACIWCOHVDG-UHFFFAOYSA-N
XLogP5.00
TPSA118.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]-2-oxo-7-[(prop-2-enoylamino)methoxy]chromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]-2-oxo-7-[(prop-2-enoylamino)methoxy]chromene-3-carboxamide?
The IUPAC name of N-[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]-2-oxo-7-[(prop-2-enoylamino)methoxy]chromene-3-carboxamide (CID 153429290) is N-[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]-2-oxo-7-[(prop-2-enoylamino)methoxy]chromene-3-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]-2-oxo-7-[(prop-2-enoylamino)methoxy]chromene-3-carboxamide?
The canonical SMILES for N-[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]-2-oxo-7-[(prop-2-enoylamino)methoxy]chromene-3-carboxamide is C=COCNc1ccc(CCc2ccc(NC(=O)c3cc4ccc(OCNC(=O)C=C)cc4oc3=O)cc2)cc1.
What is the InChIKey of N-[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]-2-oxo-7-[(prop-2-enoylamino)methoxy]chromene-3-carboxamide?
The InChIKey is OFYCACIWCOHVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O6/c1-3-29(35)33-20-39-26-16-11-23-17-27(31(37)40-28(23)18-26)30(36)34-25-14-9-22(10-15-25)6-5-21-7-12-24(13-8-21)32-19-38-4-2/h3-4,7-18,32H,1-2,5-6,19-20H2,(H,33,35)(H,34,36).
What are the key properties of N-[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]-2-oxo-7-[(prop-2-enoylamino)methoxy]chromene-3-carboxamide?
N-[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]-2-oxo-7-[(prop-2-enoylamino)methoxy]chromene-3-carboxamide has a molecular weight of 539.59 g/mol, XLogP of 5.00, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]-2-oxo-7-[(prop-2-enoylamino)methoxy]chromene-3-carboxamide is sourced from PubChem (CID 153429290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).