[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate

C23H30ClNO3 — CID 70590031

IUPAC[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate
SMILESCCCCCOC1C(C(=O)OCn2ccc(Cc3ccc(Cl)cc3)c2)C1(C)C
InChIInChI=1S/C23H30ClNO3/c1-4-5-6-13-27-21-20(23(21,2)3)22(26)28-16-25-12-11-18(15-25)14-17-7-9-19(24)10-8-17/h7-12,15,20-21H,4-6,13-14,16H2,1-3H3
InChIKeyYZDHVMHSPJLQGD-UHFFFAOYSA-N
MW403.95 g/mol
LogP5.46
Rot. Bonds10

About [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate

[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate (PubChem CID 70590031) has the molecular formula C23H30ClNO3 and a molecular weight of 403.95 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate
PubChem CID70590031
Molecular FormulaC23H30ClNO3
Molecular Weight403.95 g/mol
Exact Mass403.19
IUPAC Name[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate
SMILESCCCCCOC1C(C(=O)OCn2ccc(Cc3ccc(Cl)cc3)c2)C1(C)C
InChIInChI=1S/C23H30ClNO3/c1-4-5-6-13-27-21-20(23(21,2)3)22(26)28-16-25-12-11-18(15-25)14-17-7-9-19(24)10-8-17/h7-12,15,20-21H,4-6,13-14,16H2,1-3H3
InChIKeyYZDHVMHSPJLQGD-UHFFFAOYSA-N
XLogP5.46
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.95
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12959811
2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate
CID 6422740
4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725256
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029
decyl 2-(4-chlorobenzoyl)benzoate
CID 175281654
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate
CID 91701351
heptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate
CID 91712528
1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate
CID 91694009
nonyl 2-(4-chlorophenoxy)acetate
CID 91742043

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate?
The IUPAC name of [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate (CID 70590031) is [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate.
What is the SMILES notation for [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate?
The canonical SMILES for [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate is CCCCCOC1C(C(=O)OCn2ccc(Cc3ccc(Cl)cc3)c2)C1(C)C.
What is the InChIKey of [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate?
The InChIKey is YZDHVMHSPJLQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO3/c1-4-5-6-13-27-21-20(23(21,2)3)22(26)28-16-25-12-11-18(15-25)14-17-7-9-19(24)10-8-17/h7-12,15,20-21H,4-6,13-14,16H2,1-3H3.
What are the key properties of [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate?
[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate has a molecular weight of 403.95 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate is sourced from PubChem (CID 70590031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).