2-(2-nitrooxyethoxy)ethyl 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenoxy]-2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C38H38Cl3F2N3O9 — CID 59391913

IUPAC2-(2-nitrooxyethoxy)ethyl 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenoxy]-2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(C1=C(Oc2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)CC2CCC1N2C(=O)OCCOCCO[N+](=O)[O-])N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C38H38Cl3F2N3O9/c39-28-5-1-4-24(34(28)40)22-44(25-8-9-25)37(47)33-31-15-10-26(45(31)38(48)53-19-17-51-18-20-54-46(49)50)21-32(33)55-27-11-6-23(7-12-27)3-2-16-52-36-30(43)14-13-29(42)35(36)41/h1,4-7,11-14,25-26,31H,2-3,8-10,15-22H2
InChIKeyXCIKYWUHBQHSNK-UHFFFAOYSA-N
MW825.09 g/mol
LogP8.36
Rot. Bonds18

About 2-(2-nitrooxyethoxy)ethyl 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenoxy]-2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

2-(2-nitrooxyethoxy)ethyl 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenoxy]-2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 59391913) has the molecular formula C38H38Cl3F2N3O9 and a molecular weight of 825.09 g/mol. Its IUPAC name is 2-(2-nitrooxyethoxy)ethyl 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenoxy]-2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Name2-(2-nitrooxyethoxy)ethyl 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenoxy]-2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID59391913
Molecular FormulaC38H38Cl3F2N3O9
Molecular Weight825.09 g/mol
Exact Mass823.16
IUPAC Name2-(2-nitrooxyethoxy)ethyl 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenoxy]-2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(C1=C(Oc2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)CC2CCC1N2C(=O)OCCOCCO[N+](=O)[O-])N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C38H38Cl3F2N3O9/c39-28-5-1-4-24(34(28)40)22-44(25-8-9-25)37(47)33-31-15-10-26(45(31)38(48)53-19-17-51-18-20-54-46(49)50)21-32(33)55-27-11-6-23(7-12-27)3-2-16-52-36-30(43)14-13-29(42)35(36)41/h1,4-7,11-14,25-26,31H,2-3,8-10,15-22H2
InChIKeyXCIKYWUHBQHSNK-UHFFFAOYSA-N
XLogP8.36
TPSA129.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.09
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrooxyethoxy)ethyl 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenoxy]-2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of 2-(2-nitrooxyethoxy)ethyl 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenoxy]-2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 59391913) is 2-(2-nitrooxyethoxy)ethyl 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenoxy]-2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for 2-(2-nitrooxyethoxy)ethyl 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenoxy]-2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for 2-(2-nitrooxyethoxy)ethyl 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenoxy]-2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(C1=C(Oc2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)CC2CCC1N2C(=O)OCCOCCO[N+](=O)[O-])N(Cc1cccc(Cl)c1Cl)C1CC1.
What is the InChIKey of 2-(2-nitrooxyethoxy)ethyl 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenoxy]-2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is XCIKYWUHBQHSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38Cl3F2N3O9/c39-28-5-1-4-24(34(28)40)22-44(25-8-9-25)37(47)33-31-15-10-26(45(31)38(48)53-19-17-51-18-20-54-46(49)50)21-32(33)55-27-11-6-23(7-12-27)3-2-16-52-36-30(43)14-13-29(42)35(36)41/h1,4-7,11-14,25-26,31H,2-3,8-10,15-22H2.
What are the key properties of 2-(2-nitrooxyethoxy)ethyl 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenoxy]-2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
2-(2-nitrooxyethoxy)ethyl 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenoxy]-2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 825.09 g/mol, XLogP of 8.36, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrooxyethoxy)ethyl 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenoxy]-2-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 59391913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).