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

C27H23F2NO5 — CID 121345162

IUPAC3-(1,3-benzodioxol-5-yl)-2,2-difluoro-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide
SMILESCOc1ccc2c(c1)OC(c1ccccc1)CC2NC(=O)C1C(c2ccc3c(c2)OCO3)C1(F)F
InChIInChI=1S/C27H23F2NO5/c1-32-17-8-9-18-19(13-21(35-22(18)12-17)15-5-3-2-4-6-15)30-26(31)25-24(27(25,28)29)16-7-10-20-23(11-16)34-14-33-20/h2-12,19,21,24-25H,13-14H2,1H3,(H,30,31)
InChIKeyRHEMNXNRYYCPCE-UHFFFAOYSA-N
MW479.48 g/mol
LogP5.15
Rot. Bonds5

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

3-(1,3-benzodioxol-5-yl)-2,2-difluoro-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide (PubChem CID 121345162) has the molecular formula C27H23F2NO5 and a molecular weight of 479.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2,2-difluoro-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2,2-difluoro-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide
PubChem CID121345162
Molecular FormulaC27H23F2NO5
Molecular Weight479.48 g/mol
Exact Mass479.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-2,2-difluoro-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide
SMILESCOc1ccc2c(c1)OC(c1ccccc1)CC2NC(=O)C1C(c2ccc3c(c2)OCO3)C1(F)F
InChIInChI=1S/C27H23F2NO5/c1-32-17-8-9-18-19(13-21(35-22(18)12-17)15-5-3-2-4-6-15)30-26(31)25-24(27(25,28)29)16-7-10-20-23(11-16)34-14-33-20/h2-12,19,21,24-25H,13-14H2,1H3,(H,30,31)
InChIKeyRHEMNXNRYYCPCE-UHFFFAOYSA-N
XLogP5.15
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 ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 121345195
methyl 3-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 121345222
methyl 3-[(2R,4S)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]oxan-2-yl]benzoate
CID 121345256
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
3-(1,3-benzodioxol-5-yl)-N-[3-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 121345196
(4S)-7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 104948683
methyl 4-[(2R,4R)-7-methoxy-4-[[(6R)-6-methyl-7,8-dihydrocyclopenta[g][1,3]benzodioxole-6-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 140767035
4-[(2R,4R)-4-[[(7S)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid
CID 138596857
(4R)-7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-amine
CID 104944729
N-ethyl-6-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-amine
CID 114713010
[3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
CID 821291
methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 140767144

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2,2-difluoro-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2,2-difluoro-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide (CID 121345162) is 3-(1,3-benzodioxol-5-yl)-2,2-difluoro-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2,2-difluoro-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2,2-difluoro-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide is COc1ccc2c(c1)OC(c1ccccc1)CC2NC(=O)C1C(c2ccc3c(c2)OCO3)C1(F)F.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2,2-difluoro-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide?
The InChIKey is RHEMNXNRYYCPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO5/c1-32-17-8-9-18-19(13-21(35-22(18)12-17)15-5-3-2-4-6-15)30-26(31)25-24(27(25,28)29)16-7-10-20-23(11-16)34-14-33-20/h2-12,19,21,24-25H,13-14H2,1H3,(H,30,31).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2,2-difluoro-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide?
3-(1,3-benzodioxol-5-yl)-2,2-difluoro-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 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2,2-difluoro-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 121345162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).