cis-(1R,2R)-2-[(2R)-6-[2,3-difluoro-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid

C24H24F2O5 — CID 134155950

IUPACcis-(1R,2R)-2-[(2R)-6-[2,3-difluoro-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid
SMILESCOC1CC(Oc2cc(F)c(F)c(-c3ccc4c(c3)CC[C@H]([C@@H]3C[C@H]3C(=O)O)O4)c2)C1
InChIInChI=1S/C24H24F2O5/c1-29-14-7-15(8-14)30-16-9-17(23(26)20(25)10-16)12-2-4-21-13(6-12)3-5-22(31-21)18-11-19(18)24(27)28/h2,4,6,9-10,14-15,18-19,22H,3,5,7-8,11H2,1H3,(H,27,28)/t14?,15?,18-,19-,22-/m1/s1
InChIKeyJWKWZHDURCZYKO-SGGOOJHHSA-N
MW430.45 g/mol
LogP4.60
Rot. Bonds6

About cis-(1R,2R)-2-[(2R)-6-[2,3-difluoro-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid

cis-(1R,2R)-2-[(2R)-6-[2,3-difluoro-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 134155950) has the molecular formula C24H24F2O5 and a molecular weight of 430.45 g/mol. Its IUPAC name is cis-(1R,2R)-2-[(2R)-6-[2,3-difluoro-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-2-[(2R)-6-[2,3-difluoro-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid
PubChem CID134155950
Molecular FormulaC24H24F2O5
Molecular Weight430.45 g/mol
Exact Mass430.16
IUPAC Namecis-(1R,2R)-2-[(2R)-6-[2,3-difluoro-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid
SMILESCOC1CC(Oc2cc(F)c(F)c(-c3ccc4c(c3)CC[C@H]([C@@H]3C[C@H]3C(=O)O)O4)c2)C1
InChIInChI=1S/C24H24F2O5/c1-29-14-7-15(8-14)30-16-9-17(23(26)20(25)10-16)12-2-4-21-13(6-12)3-5-22(31-21)18-11-19(18)24(27)28/h2,4,6,9-10,14-15,18-19,22H,3,5,7-8,11H2,1H3,(H,27,28)/t14?,15?,18-,19-,22-/m1/s1
InChIKeyJWKWZHDURCZYKO-SGGOOJHHSA-N
XLogP4.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-(1R,2R)-2-[(2R)-6-[2,3-difluoro-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[(2R)-6-[2,3-difluoro-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-2-[(2R)-6-[2,3-difluoro-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid (CID 134155950) is cis-(1R,2R)-2-[(2R)-6-[2,3-difluoro-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-2-[(2R)-6-[2,3-difluoro-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-2-[(2R)-6-[2,3-difluoro-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid is COC1CC(Oc2cc(F)c(F)c(-c3ccc4c(c3)CC[C@H]([C@@H]3C[C@H]3C(=O)O)O4)c2)C1.
What is the InChIKey of cis-(1R,2R)-2-[(2R)-6-[2,3-difluoro-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is JWKWZHDURCZYKO-SGGOOJHHSA-N. The full InChI is InChI=1S/C24H24F2O5/c1-29-14-7-15(8-14)30-16-9-17(23(26)20(25)10-16)12-2-4-21-13(6-12)3-5-22(31-21)18-11-19(18)24(27)28/h2,4,6,9-10,14-15,18-19,22H,3,5,7-8,11H2,1H3,(H,27,28)/t14?,15?,18-,19-,22-/m1/s1.
What are the key properties of cis-(1R,2R)-2-[(2R)-6-[2,3-difluoro-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid?
cis-(1R,2R)-2-[(2R)-6-[2,3-difluoro-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 430.45 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[(2R)-6-[2,3-difluoro-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 134155950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).