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

C25H27FO6 — CID 134131620

IUPACcis-(1R,2R)-2-[(2R)-6-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(OC2CC(OC)C2)cc(-c2ccc3c(c2)CC[C@H]([C@@H]2C[C@H]2C(=O)O)O3)c1F
InChIInChI=1S/C25H27FO6/c1-29-15-8-16(9-15)31-17-10-18(24(26)23(11-17)30-2)13-3-5-21-14(7-13)4-6-22(32-21)19-12-20(19)25(27)28/h3,5,7,10-11,15-16,19-20,22H,4,6,8-9,12H2,1-2H3,(H,27,28)/t15?,16?,19-,20-,22-/m1/s1
InChIKeyAITHVIDGNXLLKL-CSTMEQRZSA-N
MW442.48 g/mol
LogP4.47
Rot. Bonds7

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

cis-(1R,2R)-2-[(2R)-6-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 134131620) has the molecular formula C25H27FO6 and a molecular weight of 442.48 g/mol. Its IUPAC name is cis-(1R,2R)-2-[(2R)-6-[2-fluoro-3-methoxy-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-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid
PubChem CID134131620
Molecular FormulaC25H27FO6
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Namecis-(1R,2R)-2-[(2R)-6-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(OC2CC(OC)C2)cc(-c2ccc3c(c2)CC[C@H]([C@@H]2C[C@H]2C(=O)O)O3)c1F
InChIInChI=1S/C25H27FO6/c1-29-15-8-16(9-15)31-17-10-18(24(26)23(11-17)30-2)13-3-5-21-14(7-13)4-6-22(32-21)19-12-20(19)25(27)28/h3,5,7,10-11,15-16,19-20,22H,4,6,8-9,12H2,1-2H3,(H,27,28)/t15?,16?,19-,20-,22-/m1/s1
InChIKeyAITHVIDGNXLLKL-CSTMEQRZSA-N
XLogP4.47
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-(1R,2R)-2-[(2R)-6-[2-fluoro-3-methoxy-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-fluoro-3-methoxy-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-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid (CID 134131620) is cis-(1R,2R)-2-[(2R)-6-[2-fluoro-3-methoxy-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-fluoro-3-methoxy-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-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid is COc1cc(OC2CC(OC)C2)cc(-c2ccc3c(c2)CC[C@H]([C@@H]2C[C@H]2C(=O)O)O3)c1F.
What is the InChIKey of cis-(1R,2R)-2-[(2R)-6-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is AITHVIDGNXLLKL-CSTMEQRZSA-N. The full InChI is InChI=1S/C25H27FO6/c1-29-15-8-16(9-15)31-17-10-18(24(26)23(11-17)30-2)13-3-5-21-14(7-13)4-6-22(32-21)19-12-20(19)25(27)28/h3,5,7,10-11,15-16,19-20,22H,4,6,8-9,12H2,1-2H3,(H,27,28)/t15?,16?,19-,20-,22-/m1/s1.
What are the key properties of cis-(1R,2R)-2-[(2R)-6-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid?
cis-(1R,2R)-2-[(2R)-6-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 442.48 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[(2R)-6-[2-fluoro-3-methoxy-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 134131620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).