[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] 3-formyl-2-phenylmethoxybenzoate

C33H30Cl2F2O6 — CID 134257584

IUPAC[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] 3-formyl-2-phenylmethoxybenzoate
SMILESC=C(Cl)/C(C[C@H](OC(=O)c1cccc(C=O)c1OCc1ccccc1)c1ccc(OC(F)F)c(OCC2CC2)c1)=C(\C)Cl
InChIInChI=1S/C33H30Cl2F2O6/c1-20(34)27(21(2)35)16-29(24-13-14-28(43-33(36)37)30(15-24)40-18-23-11-12-23)42-32(39)26-10-6-9-25(17-38)31(26)41-19-22-7-4-3-5-8-22/h3-10,13-15,17,23,29,33H,1,11-12,16,18-19H2,2H3/b27-21+/t29-/m0/s1
InChIKeyGHWVQFUSWAJARK-JGDSNHNJSA-N
MW631.50 g/mol
LogP9.02
Rot. Bonds15

About [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] 3-formyl-2-phenylmethoxybenzoate

[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] 3-formyl-2-phenylmethoxybenzoate (PubChem CID 134257584) has the molecular formula C33H30Cl2F2O6 and a molecular weight of 631.50 g/mol. Its IUPAC name is [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] 3-formyl-2-phenylmethoxybenzoate.

Molecular Properties

Compound Name[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] 3-formyl-2-phenylmethoxybenzoate
PubChem CID134257584
Molecular FormulaC33H30Cl2F2O6
Molecular Weight631.50 g/mol
Exact Mass630.14
IUPAC Name[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] 3-formyl-2-phenylmethoxybenzoate
SMILESC=C(Cl)/C(C[C@H](OC(=O)c1cccc(C=O)c1OCc1ccccc1)c1ccc(OC(F)F)c(OCC2CC2)c1)=C(\C)Cl
InChIInChI=1S/C33H30Cl2F2O6/c1-20(34)27(21(2)35)16-29(24-13-14-28(43-33(36)37)30(15-24)40-18-23-11-12-23)42-32(39)26-10-6-9-25(17-38)31(26)41-19-22-7-4-3-5-8-22/h3-10,13-15,17,23,29,33H,1,11-12,16,18-19H2,2H3/b27-21+/t29-/m0/s1
InChIKeyGHWVQFUSWAJARK-JGDSNHNJSA-N
XLogP9.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.50
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[2-[2-[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enoxy]prop-2-enyl]-1,3-thiazolidin-3-yl]ethenyl]-N,N-dimethylbenzamide
CID 122468598
[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-(2-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
CID 122468544
[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate
CID 118146529
[(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 2-aminoacetate
CID 89469481
[(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 3-amino-4-methylsulfanylbenzoate
CID 90196448
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-(cyclopropylmethoxy)-3-formylbenzoate
CID 90186988
3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid
CID 175575580
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2,6-dichloro-4-ethylphenyl)ethyl] 5-formylthiophene-2-carboxylate
CID 123708731
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-benzyl-1,3-thiazolidine-2-carboxylate hydroxide
CID 161341139
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-benzyl-1,3-thiazolidine-2-carboxylate
CID 71149971
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-benzylpyrrolidine-2-carboxylate
CID 71174383
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-4-phenylmethoxybenzoate
CID 86720349

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] 3-formyl-2-phenylmethoxybenzoate?
The IUPAC name of [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] 3-formyl-2-phenylmethoxybenzoate (CID 134257584) is [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] 3-formyl-2-phenylmethoxybenzoate.
What is the SMILES notation for [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] 3-formyl-2-phenylmethoxybenzoate?
The canonical SMILES for [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] 3-formyl-2-phenylmethoxybenzoate is C=C(Cl)/C(C[C@H](OC(=O)c1cccc(C=O)c1OCc1ccccc1)c1ccc(OC(F)F)c(OCC2CC2)c1)=C(\C)Cl.
What is the InChIKey of [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] 3-formyl-2-phenylmethoxybenzoate?
The InChIKey is GHWVQFUSWAJARK-JGDSNHNJSA-N. The full InChI is InChI=1S/C33H30Cl2F2O6/c1-20(34)27(21(2)35)16-29(24-13-14-28(43-33(36)37)30(15-24)40-18-23-11-12-23)42-32(39)26-10-6-9-25(17-38)31(26)41-19-22-7-4-3-5-8-22/h3-10,13-15,17,23,29,33H,1,11-12,16,18-19H2,2H3/b27-21+/t29-/m0/s1.
What are the key properties of [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] 3-formyl-2-phenylmethoxybenzoate?
[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] 3-formyl-2-phenylmethoxybenzoate has a molecular weight of 631.50 g/mol, XLogP of 9.02, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] 3-formyl-2-phenylmethoxybenzoate is sourced from PubChem (CID 134257584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).