3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid

C22H22O5 — CID 54325367

IUPAC3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
SMILESCC1(C)[C@H](C(=O)OCc2cccc(Oc3ccccc3)c2)[C@@H]1C=CC(=O)O
InChIInChI=1S/C22H22O5/c1-22(2)18(11-12-19(23)24)20(22)21(25)26-14-15-7-6-10-17(13-15)27-16-8-4-3-5-9-16/h3-13,18,20H,14H2,1-2H3,(H,23,24)/t18-,20-/m0/s1
InChIKeySUNOGPSHUZFDSX-ICSRJNTNSA-N
MW366.41 g/mol
LogP4.44
Rot. Bonds7

About 3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid

3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid (PubChem CID 54325367) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is 3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
PubChem CID54325367
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
SMILESCC1(C)[C@H](C(=O)OCc2cccc(Oc3ccccc3)c2)[C@@H]1C=CC(=O)O
InChIInChI=1S/C22H22O5/c1-22(2)18(11-12-19(23)24)20(22)21(25)26-14-15-7-6-10-17(13-15)27-16-8-4-3-5-9-16/h3-13,18,20H,14H2,1-2H3,(H,23,24)/t18-,20-/m0/s1
InChIKeySUNOGPSHUZFDSX-ICSRJNTNSA-N
XLogP4.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid?
The IUPAC name of 3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid (CID 54325367) is 3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid.
What is the SMILES notation for 3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid?
The canonical SMILES for 3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid is CC1(C)[C@H](C(=O)OCc2cccc(Oc3ccccc3)c2)[C@@H]1C=CC(=O)O.
What is the InChIKey of 3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid?
The InChIKey is SUNOGPSHUZFDSX-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H22O5/c1-22(2)18(11-12-19(23)24)20(22)21(25)26-14-15-7-6-10-17(13-15)27-16-8-4-3-5-9-16/h3-13,18,20H,14H2,1-2H3,(H,23,24)/t18-,20-/m0/s1.
What are the key properties of 3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid?
3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid has a molecular weight of 366.41 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid is sourced from PubChem (CID 54325367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).