(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C32H27ClF3NO7 — CID 89157540

IUPAC(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1/C=C(\Cl)C(F)(F)F.O=C(O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C23H19ClF3NO3.C9H8O4/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15;10-7-3-1-6(5-8(7)11)2-4-9(12)13/h3-12,17-18,20H,1-2H3;1-5,10-11H,(H,12,13)/b19-12-;4-2+/t17-,18?,20-;/m0./s1
InChIKeyMNXLDUAPKNXTJQ-NBHQTHIJSA-N
MW630.02 g/mol
LogP7.74
Rot. Bonds8

About (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 89157540) has the molecular formula C32H27ClF3NO7 and a molecular weight of 630.02 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID89157540
Molecular FormulaC32H27ClF3NO7
Molecular Weight630.02 g/mol
Exact Mass629.14
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1/C=C(\Cl)C(F)(F)F.O=C(O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C23H19ClF3NO3.C9H8O4/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15;10-7-3-1-6(5-8(7)11)2-4-9(12)13/h3-12,17-18,20H,1-2H3;1-5,10-11H,(H,12,13)/b19-12-;4-2+/t17-,18?,20-;/m0./s1
InChIKeyMNXLDUAPKNXTJQ-NBHQTHIJSA-N
XLogP7.74
TPSA137.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.02
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 6440557
[(R)-cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87558401
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87193255
[cyano-(3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate;[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87864896
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 123886222
[cyano-(3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-3,3,4-trifluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88774655
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54259915
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 3086172
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 121362511
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate
CID 12783454
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12805552
[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70479926

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 89157540) is (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1/C=C(\Cl)C(F)(F)F.O=C(O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is MNXLDUAPKNXTJQ-NBHQTHIJSA-N. The full InChI is InChI=1S/C23H19ClF3NO3.C9H8O4/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15;10-7-3-1-6(5-8(7)11)2-4-9(12)13/h3-12,17-18,20H,1-2H3;1-5,10-11H,(H,12,13)/b19-12-;4-2+/t17-,18?,20-;/m0./s1.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 630.02 g/mol, XLogP of 7.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 89157540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).