3-(4-nitrophenoxy)propyl 3,18,24,31-tetraoxaheptacyclo[18.14.0.04,17.05,10.011,16.022,33.025,30]tetratriaconta-1(20),4(17),5,7,9,11,13,15,21,25(30),26,28,33-tridecaene-27-carboxylate

C40H31NO9 — CID 101025664

IUPAC3-(4-nitrophenoxy)propyl 3,18,24,31-tetraoxaheptacyclo[18.14.0.04,17.05,10.011,16.022,33.025,30]tetratriaconta-1(20),4(17),5,7,9,11,13,15,21,25(30),26,28,33-tridecaene-27-carboxylate
SMILESO=C(OCCCOc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCc1cc3c(cc1CO2)COc1c(c2ccccc2c2ccccc12)OC3
InChIInChI=1S/C40H31NO9/c42-40(46-17-5-16-45-31-13-11-30(12-14-31)41(43)44)25-10-15-36-37(20-25)48-22-27-19-29-24-50-39-35-9-4-2-7-33(35)32-6-1-3-8-34(32)38(39)49-23-28(29)18-26(27)21-47-36/h1-4,6-15,18-20H,5,16-17,21-24H2
InChIKeyNLJPMTJTPSPUFT-UHFFFAOYSA-N
MW669.69 g/mol
LogP8.47
Rot. Bonds7

About 3-(4-nitrophenoxy)propyl 3,18,24,31-tetraoxaheptacyclo[18.14.0.04,17.05,10.011,16.022,33.025,30]tetratriaconta-1(20),4(17),5,7,9,11,13,15,21,25(30),26,28,33-tridecaene-27-carboxylate

3-(4-nitrophenoxy)propyl 3,18,24,31-tetraoxaheptacyclo[18.14.0.04,17.05,10.011,16.022,33.025,30]tetratriaconta-1(20),4(17),5,7,9,11,13,15,21,25(30),26,28,33-tridecaene-27-carboxylate (PubChem CID 101025664) has the molecular formula C40H31NO9 and a molecular weight of 669.69 g/mol. Its IUPAC name is 3-(4-nitrophenoxy)propyl 3,18,24,31-tetraoxaheptacyclo[18.14.0.04,17.05,10.011,16.022,33.025,30]tetratriaconta-1(20),4(17),5,7,9,11,13,15,21,25(30),26,28,33-tridecaene-27-carboxylate.

Molecular Properties

Compound Name3-(4-nitrophenoxy)propyl 3,18,24,31-tetraoxaheptacyclo[18.14.0.04,17.05,10.011,16.022,33.025,30]tetratriaconta-1(20),4(17),5,7,9,11,13,15,21,25(30),26,28,33-tridecaene-27-carboxylate
PubChem CID101025664
Molecular FormulaC40H31NO9
Molecular Weight669.69 g/mol
Exact Mass669.20
IUPAC Name3-(4-nitrophenoxy)propyl 3,18,24,31-tetraoxaheptacyclo[18.14.0.04,17.05,10.011,16.022,33.025,30]tetratriaconta-1(20),4(17),5,7,9,11,13,15,21,25(30),26,28,33-tridecaene-27-carboxylate
SMILESO=C(OCCCOc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCc1cc3c(cc1CO2)COc1c(c2ccccc2c2ccccc12)OC3
InChIInChI=1S/C40H31NO9/c42-40(46-17-5-16-45-31-13-11-30(12-14-31)41(43)44)25-10-15-36-37(20-25)48-22-27-19-29-24-50-39-35-9-4-2-7-33(35)32-6-1-3-8-34(32)38(39)49-23-28(29)18-26(27)21-47-36/h1-4,6-15,18-20H,5,16-17,21-24H2
InChIKeyNLJPMTJTPSPUFT-UHFFFAOYSA-N
XLogP8.47
TPSA115.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.69
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(4-nitrophenoxy)propyl 3,18,24,31-tetraoxaheptacyclo[18.14.0.04,17.05,10.011,16.022,33.025,30]tetratriaconta-1(20),4(17),5,7,9,11,13,15,21,25(30),26,28,33-tridecaene-27-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenoxy)propyl 3,18,24,31-tetraoxaheptacyclo[18.14.0.04,17.05,10.011,16.022,33.025,30]tetratriaconta-1(20),4(17),5,7,9,11,13,15,21,25(30),26,28,33-tridecaene-27-carboxylate?
The IUPAC name of 3-(4-nitrophenoxy)propyl 3,18,24,31-tetraoxaheptacyclo[18.14.0.04,17.05,10.011,16.022,33.025,30]tetratriaconta-1(20),4(17),5,7,9,11,13,15,21,25(30),26,28,33-tridecaene-27-carboxylate (CID 101025664) is 3-(4-nitrophenoxy)propyl 3,18,24,31-tetraoxaheptacyclo[18.14.0.04,17.05,10.011,16.022,33.025,30]tetratriaconta-1(20),4(17),5,7,9,11,13,15,21,25(30),26,28,33-tridecaene-27-carboxylate.
What is the SMILES notation for 3-(4-nitrophenoxy)propyl 3,18,24,31-tetraoxaheptacyclo[18.14.0.04,17.05,10.011,16.022,33.025,30]tetratriaconta-1(20),4(17),5,7,9,11,13,15,21,25(30),26,28,33-tridecaene-27-carboxylate?
The canonical SMILES for 3-(4-nitrophenoxy)propyl 3,18,24,31-tetraoxaheptacyclo[18.14.0.04,17.05,10.011,16.022,33.025,30]tetratriaconta-1(20),4(17),5,7,9,11,13,15,21,25(30),26,28,33-tridecaene-27-carboxylate is O=C(OCCCOc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCc1cc3c(cc1CO2)COc1c(c2ccccc2c2ccccc12)OC3.
What is the InChIKey of 3-(4-nitrophenoxy)propyl 3,18,24,31-tetraoxaheptacyclo[18.14.0.04,17.05,10.011,16.022,33.025,30]tetratriaconta-1(20),4(17),5,7,9,11,13,15,21,25(30),26,28,33-tridecaene-27-carboxylate?
The InChIKey is NLJPMTJTPSPUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31NO9/c42-40(46-17-5-16-45-31-13-11-30(12-14-31)41(43)44)25-10-15-36-37(20-25)48-22-27-19-29-24-50-39-35-9-4-2-7-33(35)32-6-1-3-8-34(32)38(39)49-23-28(29)18-26(27)21-47-36/h1-4,6-15,18-20H,5,16-17,21-24H2.
What are the key properties of 3-(4-nitrophenoxy)propyl 3,18,24,31-tetraoxaheptacyclo[18.14.0.04,17.05,10.011,16.022,33.025,30]tetratriaconta-1(20),4(17),5,7,9,11,13,15,21,25(30),26,28,33-tridecaene-27-carboxylate?
3-(4-nitrophenoxy)propyl 3,18,24,31-tetraoxaheptacyclo[18.14.0.04,17.05,10.011,16.022,33.025,30]tetratriaconta-1(20),4(17),5,7,9,11,13,15,21,25(30),26,28,33-tridecaene-27-carboxylate has a molecular weight of 669.69 g/mol, XLogP of 8.47, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenoxy)propyl 3,18,24,31-tetraoxaheptacyclo[18.14.0.04,17.05,10.011,16.022,33.025,30]tetratriaconta-1(20),4(17),5,7,9,11,13,15,21,25(30),26,28,33-tridecaene-27-carboxylate is sourced from PubChem (CID 101025664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).