1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide

C27H23F2NO5 — CID 121301272

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide
SMILESCOc1ccc2c(c1)OC(c1ccccc1)CC2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C27H23F2NO5/c1-32-18-8-9-19-20(15-22(33-23(19)14-18)16-5-3-2-4-6-16)30-25(31)26(11-12-26)17-7-10-21-24(13-17)35-27(28,29)34-21/h2-10,13-14,20,22H,11-12,15H2,1H3,(H,30,31)
InChIKeyPEZMUBLXTZBCNH-UHFFFAOYSA-N
MW479.48 g/mol
LogP5.43
Rot. Bonds5

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide (PubChem CID 121301272) has the molecular formula C27H23F2NO5 and a molecular weight of 479.48 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide
PubChem CID121301272
Molecular FormulaC27H23F2NO5
Molecular Weight479.48 g/mol
Exact Mass479.15
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide
SMILESCOc1ccc2c(c1)OC(c1ccccc1)CC2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C27H23F2NO5/c1-32-18-8-9-19-20(15-22(33-23(19)14-18)16-5-3-2-4-6-16)30-25(31)26(11-12-26)17-7-10-21-24(13-17)35-27(28,29)34-21/h2-10,13-14,20,22H,11-12,15H2,1H3,(H,30,31)
InChIKeyPEZMUBLXTZBCNH-UHFFFAOYSA-N
XLogP5.43
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.48
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide (CID 121301272) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide is COc1ccc2c(c1)OC(c1ccccc1)CC2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide?
The InChIKey is PEZMUBLXTZBCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO5/c1-32-18-8-9-19-20(15-22(33-23(19)14-18)16-5-3-2-4-6-16)30-25(31)26(11-12-26)17-7-10-21-24(13-17)35-27(28,29)34-21/h2-10,13-14,20,22H,11-12,15H2,1H3,(H,30,31).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide has a molecular weight of 479.48 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 121301272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).