6-chloro-3,4-dihydro-2H-chromene;2-(3,4-difluorophenoxy)-N-(3-formamidobutyl)acetamide;ethene

C24H29ClF2N2O4 — CID 155717141

IUPAC6-chloro-3,4-dihydro-2H-chromene;2-(3,4-difluorophenoxy)-N-(3-formamidobutyl)acetamide;ethene
SMILESC=C.CC(CCNC(=O)COc1ccc(F)c(F)c1)NC=O.Clc1ccc2c(c1)CCCO2
InChIInChI=1S/C13H16F2N2O3.C9H9ClO.C2H4/c1-9(17-8-18)4-5-16-13(19)7-20-10-2-3-11(14)12(15)6-10;10-8-3-4-9-7(6-8)2-1-5-11-9;1-2/h2-3,6,8-9H,4-5,7H2,1H3,(H,16,19)(H,17,18);3-4,6H,1-2,5H2;1-2H2
InChIKeyJNHDAQNVIHTUSK-UHFFFAOYSA-N
MW482.96 g/mol
LogP4.45
Rot. Bonds8

About 6-chloro-3,4-dihydro-2H-chromene;2-(3,4-difluorophenoxy)-N-(3-formamidobutyl)acetamide;ethene

6-chloro-3,4-dihydro-2H-chromene;2-(3,4-difluorophenoxy)-N-(3-formamidobutyl)acetamide;ethene (PubChem CID 155717141) has the molecular formula C24H29ClF2N2O4 and a molecular weight of 482.96 g/mol. Its IUPAC name is 6-chloro-3,4-dihydro-2H-chromene;2-(3,4-difluorophenoxy)-N-(3-formamidobutyl)acetamide;ethene.

Molecular Properties

Compound Name6-chloro-3,4-dihydro-2H-chromene;2-(3,4-difluorophenoxy)-N-(3-formamidobutyl)acetamide;ethene
PubChem CID155717141
Molecular FormulaC24H29ClF2N2O4
Molecular Weight482.96 g/mol
Exact Mass482.18
IUPAC Name6-chloro-3,4-dihydro-2H-chromene;2-(3,4-difluorophenoxy)-N-(3-formamidobutyl)acetamide;ethene
SMILESC=C.CC(CCNC(=O)COc1ccc(F)c(F)c1)NC=O.Clc1ccc2c(c1)CCCO2
InChIInChI=1S/C13H16F2N2O3.C9H9ClO.C2H4/c1-9(17-8-18)4-5-16-13(19)7-20-10-2-3-11(14)12(15)6-10;10-8-3-4-9-7(6-8)2-1-5-11-9;1-2/h2-3,6,8-9H,4-5,7H2,1H3,(H,16,19)(H,17,18);3-4,6H,1-2,5H2;1-2H2
InChIKeyJNHDAQNVIHTUSK-UHFFFAOYSA-N
XLogP4.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.96
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,4-dihydro-2H-chromene;2-(3,4-difluorophenoxy)-N-(3-formamidobutyl)acetamide;ethene?
The IUPAC name of 6-chloro-3,4-dihydro-2H-chromene;2-(3,4-difluorophenoxy)-N-(3-formamidobutyl)acetamide;ethene (CID 155717141) is 6-chloro-3,4-dihydro-2H-chromene;2-(3,4-difluorophenoxy)-N-(3-formamidobutyl)acetamide;ethene.
What is the SMILES notation for 6-chloro-3,4-dihydro-2H-chromene;2-(3,4-difluorophenoxy)-N-(3-formamidobutyl)acetamide;ethene?
The canonical SMILES for 6-chloro-3,4-dihydro-2H-chromene;2-(3,4-difluorophenoxy)-N-(3-formamidobutyl)acetamide;ethene is C=C.CC(CCNC(=O)COc1ccc(F)c(F)c1)NC=O.Clc1ccc2c(c1)CCCO2.
What is the InChIKey of 6-chloro-3,4-dihydro-2H-chromene;2-(3,4-difluorophenoxy)-N-(3-formamidobutyl)acetamide;ethene?
The InChIKey is JNHDAQNVIHTUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3.C9H9ClO.C2H4/c1-9(17-8-18)4-5-16-13(19)7-20-10-2-3-11(14)12(15)6-10;10-8-3-4-9-7(6-8)2-1-5-11-9;1-2/h2-3,6,8-9H,4-5,7H2,1H3,(H,16,19)(H,17,18);3-4,6H,1-2,5H2;1-2H2.
What are the key properties of 6-chloro-3,4-dihydro-2H-chromene;2-(3,4-difluorophenoxy)-N-(3-formamidobutyl)acetamide;ethene?
6-chloro-3,4-dihydro-2H-chromene;2-(3,4-difluorophenoxy)-N-(3-formamidobutyl)acetamide;ethene has a molecular weight of 482.96 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,4-dihydro-2H-chromene;2-(3,4-difluorophenoxy)-N-(3-formamidobutyl)acetamide;ethene is sourced from PubChem (CID 155717141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).