[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate

C30H21NO10 — CID 122419007

IUPAC[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
SMILES[H]/N=C/c1cc(OC(=O)c2ccc(OC(=O)C=C)cc2)ccc1OC(=O)c1ccc(OC(=O)C=C)c(OC(=O)C=C)c1
InChIInChI=1S/C30H21NO10/c1-4-26(32)37-21-10-7-18(8-11-21)29(35)38-22-12-14-23(20(15-22)17-31)41-30(36)19-9-13-24(39-27(33)5-2)25(16-19)40-28(34)6-3/h4-17,31H,1-3H2/b31-17+
InChIKeyQCYKGQBGNMPXPB-KBVAKVRCSA-N
MW555.50 g/mol
LogP4.40
Rot. Bonds11

About [2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate

[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate (PubChem CID 122419007) has the molecular formula C30H21NO10 and a molecular weight of 555.50 g/mol. Its IUPAC name is [2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate.

Molecular Properties

Compound Name[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
PubChem CID122419007
Molecular FormulaC30H21NO10
Molecular Weight555.50 g/mol
Exact Mass555.12
IUPAC Name[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
SMILES[H]/N=C/c1cc(OC(=O)c2ccc(OC(=O)C=C)cc2)ccc1OC(=O)c1ccc(OC(=O)C=C)c(OC(=O)C=C)c1
InChIInChI=1S/C30H21NO10/c1-4-26(32)37-21-10-7-18(8-11-21)29(35)38-22-12-14-23(20(15-22)17-31)41-30(36)19-9-13-24(39-27(33)5-2)25(16-19)40-28(34)6-3/h4-17,31H,1-3H2/b31-17+
InChIKeyQCYKGQBGNMPXPB-KBVAKVRCSA-N
XLogP4.40
TPSA155.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoyl)oxyphenyl] 4-buta-1,3-dien-2-yloxy-3-prop-2-enoyloxybenzoate
CID 122424902
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 145317820
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 59181112
[3,4-di(prop-2-enoyloxy)phenyl] 4-(6-prop-2-enoyloxynaphthalen-2-yl)benzoate
CID 118283041
[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145093741
[4-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 134548222
(6-formylnaphthalen-2-yl) 3-methanimidoyl-4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-4-methylbenzene
CID 145123330
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[3-formyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352407
4-O-(4-formyloxy-2-methanimidoylphenyl) 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
CID 145312760
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
[3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123415

Frequently Asked Questions

What is the IUPAC name of [2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate?
The IUPAC name of [2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate (CID 122419007) is [2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate.
What is the SMILES notation for [2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate?
The canonical SMILES for [2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate is [H]/N=C/c1cc(OC(=O)c2ccc(OC(=O)C=C)cc2)ccc1OC(=O)c1ccc(OC(=O)C=C)c(OC(=O)C=C)c1.
What is the InChIKey of [2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate?
The InChIKey is QCYKGQBGNMPXPB-KBVAKVRCSA-N. The full InChI is InChI=1S/C30H21NO10/c1-4-26(32)37-21-10-7-18(8-11-21)29(35)38-22-12-14-23(20(15-22)17-31)41-30(36)19-9-13-24(39-27(33)5-2)25(16-19)40-28(34)6-3/h4-17,31H,1-3H2/b31-17+.
What are the key properties of [2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate?
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate has a molecular weight of 555.50 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate is sourced from PubChem (CID 122419007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).