7-[4-(2,3-dicyano-4-pentoxyphenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate

C30H34N2O6 — CID 20721762

IUPAC7-[4-(2,3-dicyano-4-pentoxyphenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate
SMILESCCCCCOc1ccc(OC(=O)c2ccc(CCCCCCCOC(=O)C3CO3)cc2)c(C#N)c1C#N
InChIInChI=1S/C30H34N2O6/c1-2-3-8-17-35-26-15-16-27(25(20-32)24(26)19-31)38-29(33)23-13-11-22(12-14-23)10-7-5-4-6-9-18-36-30(34)28-21-37-28/h11-16,28H,2-10,17-18,21H2,1H3
InChIKeyBUCFZHWTNAJJPF-UHFFFAOYSA-N
MW518.61 g/mol
LogP5.65
Rot. Bonds16

About 7-[4-(2,3-dicyano-4-pentoxyphenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate

7-[4-(2,3-dicyano-4-pentoxyphenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate (PubChem CID 20721762) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is 7-[4-(2,3-dicyano-4-pentoxyphenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate.

Molecular Properties

Compound Name7-[4-(2,3-dicyano-4-pentoxyphenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate
PubChem CID20721762
Molecular FormulaC30H34N2O6
Molecular Weight518.61 g/mol
Exact Mass518.24
IUPAC Name7-[4-(2,3-dicyano-4-pentoxyphenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate
SMILESCCCCCOc1ccc(OC(=O)c2ccc(CCCCCCCOC(=O)C3CO3)cc2)c(C#N)c1C#N
InChIInChI=1S/C30H34N2O6/c1-2-3-8-17-35-26-15-16-27(25(20-32)24(26)19-31)38-29(33)23-13-11-22(12-14-23)10-7-5-4-6-9-18-36-30(34)28-21-37-28/h11-16,28H,2-10,17-18,21H2,1H3
InChIKeyBUCFZHWTNAJJPF-UHFFFAOYSA-N
XLogP5.65
TPSA121.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

7-[4-(4-cyanophenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate
CID 20607665
(2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54220410
(2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate
CID 3381345
[4-[2,3-dicyano-4-(oxirane-2-carbonyloxymethoxy)phenoxy]carbonylphenyl]methyl oxirane-2-carboxylate
CID 22976487
(4-pentylphenyl) 3-cyano-4-octoxybenzoate
CID 71386439
hexyl oxirane-2-carboxylate
CID 57150348
(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554
(2-cyanophenyl) 4-heptylbenzoate
CID 70614006
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
CID 23052108
7-[4-[2-(6-cyanonaphthalen-2-yl)ethynyl]phenyl]heptyl oxirane-2-carboxylate;(6-cyanonaphthalen-2-yl) 4-(7-prop-2-enoyloxyheptyl)benzoate
CID 160506172
heptyl 4-butylbenzoate
CID 530533

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,3-dicyano-4-pentoxyphenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate?
The IUPAC name of 7-[4-(2,3-dicyano-4-pentoxyphenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate (CID 20721762) is 7-[4-(2,3-dicyano-4-pentoxyphenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate.
What is the SMILES notation for 7-[4-(2,3-dicyano-4-pentoxyphenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate?
The canonical SMILES for 7-[4-(2,3-dicyano-4-pentoxyphenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate is CCCCCOc1ccc(OC(=O)c2ccc(CCCCCCCOC(=O)C3CO3)cc2)c(C#N)c1C#N.
What is the InChIKey of 7-[4-(2,3-dicyano-4-pentoxyphenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate?
The InChIKey is BUCFZHWTNAJJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6/c1-2-3-8-17-35-26-15-16-27(25(20-32)24(26)19-31)38-29(33)23-13-11-22(12-14-23)10-7-5-4-6-9-18-36-30(34)28-21-37-28/h11-16,28H,2-10,17-18,21H2,1H3.
What are the key properties of 7-[4-(2,3-dicyano-4-pentoxyphenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate?
7-[4-(2,3-dicyano-4-pentoxyphenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate has a molecular weight of 518.61 g/mol, XLogP of 5.65, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,3-dicyano-4-pentoxyphenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate is sourced from PubChem (CID 20721762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).