[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[propan-2-yl(propan-2-ylcarbamoyl)carbamoyl]cyclohexane-1-carboxylate

C30H44N2O7 — CID 134463768

IUPAC[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[propan-2-yl(propan-2-ylcarbamoyl)carbamoyl]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)N(C(=O)NC(C)C)C(C)C)CC2)cc1
InChIInChI=1S/C30H44N2O7/c1-6-27(33)38-20-10-8-7-9-19-37-25-15-17-26(18-16-25)39-29(35)24-13-11-23(12-14-24)28(34)32(22(4)5)30(36)31-21(2)3/h6,15-18,21-24H,1,7-14,19-20H2,2-5H3,(H,31,36)
InChIKeyPMIAMMTXMPPCIO-UHFFFAOYSA-N
MW544.69 g/mol
LogP5.42
Rot. Bonds14

About [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[propan-2-yl(propan-2-ylcarbamoyl)carbamoyl]cyclohexane-1-carboxylate

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[propan-2-yl(propan-2-ylcarbamoyl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 134463768) has the molecular formula C30H44N2O7 and a molecular weight of 544.69 g/mol. Its IUPAC name is [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[propan-2-yl(propan-2-ylcarbamoyl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[propan-2-yl(propan-2-ylcarbamoyl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID134463768
Molecular FormulaC30H44N2O7
Molecular Weight544.69 g/mol
Exact Mass544.31
IUPAC Name[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[propan-2-yl(propan-2-ylcarbamoyl)carbamoyl]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)N(C(=O)NC(C)C)C(C)C)CC2)cc1
InChIInChI=1S/C30H44N2O7/c1-6-27(33)38-20-10-8-7-9-19-37-25-15-17-26(18-16-25)39-29(35)24-13-11-23(12-14-24)28(34)32(22(4)5)30(36)31-21(2)3/h6,15-18,21-24H,1,7-14,19-20H2,2-5H3,(H,31,36)
InChIKeyPMIAMMTXMPPCIO-UHFFFAOYSA-N
XLogP5.42
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 89016433
[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308851
ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308850
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
[4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145403600
4-O-[3-methoxy-4-[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 142301433
1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 122417154
4-O-[2-(1-cyano-2-methoxy-2-oxoethylidene)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118411155
4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
CID 23529939
[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 118528796
[4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate
CID 139527246

Frequently Asked Questions

What is the IUPAC name of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[propan-2-yl(propan-2-ylcarbamoyl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[propan-2-yl(propan-2-ylcarbamoyl)carbamoyl]cyclohexane-1-carboxylate (CID 134463768) is [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[propan-2-yl(propan-2-ylcarbamoyl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[propan-2-yl(propan-2-ylcarbamoyl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[propan-2-yl(propan-2-ylcarbamoyl)carbamoyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)N(C(=O)NC(C)C)C(C)C)CC2)cc1.
What is the InChIKey of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[propan-2-yl(propan-2-ylcarbamoyl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is PMIAMMTXMPPCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O7/c1-6-27(33)38-20-10-8-7-9-19-37-25-15-17-26(18-16-25)39-29(35)24-13-11-23(12-14-24)28(34)32(22(4)5)30(36)31-21(2)3/h6,15-18,21-24H,1,7-14,19-20H2,2-5H3,(H,31,36).
What are the key properties of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[propan-2-yl(propan-2-ylcarbamoyl)carbamoyl]cyclohexane-1-carboxylate?
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[propan-2-yl(propan-2-ylcarbamoyl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 544.69 g/mol, XLogP of 5.42, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[propan-2-yl(propan-2-ylcarbamoyl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 134463768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).