(6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate

C30H26O7 — CID 123854949

IUPAC(6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc2cc(C(=O)Oc3ccc4cc(C)ccc4c3)ccc2c1
InChIInChI=1S/C30H26O7/c1-3-28(31)34-14-4-5-15-35-30(33)37-27-13-11-22-17-25(9-8-24(22)19-27)29(32)36-26-12-10-21-16-20(2)6-7-23(21)18-26/h3,6-13,16-19H,1,4-5,14-15H2,2H3
InChIKeyPXTPFSNPQOJJGL-UHFFFAOYSA-N
MW498.53 g/mol
LogP6.55
Rot. Bonds9

About (6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate

(6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate (PubChem CID 123854949) has the molecular formula C30H26O7 and a molecular weight of 498.53 g/mol. Its IUPAC name is (6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Name(6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
PubChem CID123854949
Molecular FormulaC30H26O7
Molecular Weight498.53 g/mol
Exact Mass498.17
IUPAC Name(6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc2cc(C(=O)Oc3ccc4cc(C)ccc4c3)ccc2c1
InChIInChI=1S/C30H26O7/c1-3-28(31)34-14-4-5-15-35-30(33)37-27-13-11-22-17-25(9-8-24(22)19-27)29(32)36-26-12-10-21-16-20(2)6-7-23(21)18-26/h3,6-13,16-19H,1,4-5,14-15H2,2H3
InChIKeyPXTPFSNPQOJJGL-UHFFFAOYSA-N
XLogP6.55
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 56.55
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[3-methyl-4-[6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carboxylate
CID 59582788
[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58671990
[4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate
CID 118244601
(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
CID 90050408
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58583796
(4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate
CID 165046186
[3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate
CID 59847611
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
CID 58721045
methane;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 159703528
ethane;4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoic acid
CID 145123564
[3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 89003490
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640518

Frequently Asked Questions

What is the IUPAC name of (6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate?
The IUPAC name of (6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate (CID 123854949) is (6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for (6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for (6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate is C=CC(=O)OCCCCOC(=O)Oc1ccc2cc(C(=O)Oc3ccc4cc(C)ccc4c3)ccc2c1.
What is the InChIKey of (6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate?
The InChIKey is PXTPFSNPQOJJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O7/c1-3-28(31)34-14-4-5-15-35-30(33)37-27-13-11-22-17-25(9-8-24(22)19-27)29(32)36-26-12-10-21-16-20(2)6-7-23(21)18-26/h3,6-13,16-19H,1,4-5,14-15H2,2H3.
What are the key properties of (6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate?
(6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate has a molecular weight of 498.53 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 123854949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).