[2-methoxy-4-[7-methyl-4-oxo-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate

C42H37NO13 — CID 90300340

IUPAC[2-methoxy-4-[7-methyl-4-oxo-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2cc3c(=O)oc(-c4ccc(OC(=O)c5ccc(OCCCOC(=O)C=C)cc5)c(OC)c4)nc3cc2C)cc1
InChIInChI=1S/C42H37NO13/c1-5-37(44)52-21-7-19-50-30-14-9-27(10-15-30)40(46)54-34-18-13-29(24-36(34)49-4)39-43-33-23-26(3)35(25-32(33)42(48)56-39)55-41(47)28-11-16-31(17-12-28)51-20-8-22-53-38(45)6-2/h5-6,9-18,23-25H,1-2,7-8,19-22H2,3-4H3
InChIKeyDDMHNBSBEMWXFW-UHFFFAOYSA-N
MW763.75 g/mol
LogP6.61
Rot. Bonds18

About [2-methoxy-4-[7-methyl-4-oxo-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate

[2-methoxy-4-[7-methyl-4-oxo-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate (PubChem CID 90300340) has the molecular formula C42H37NO13 and a molecular weight of 763.75 g/mol. Its IUPAC name is [2-methoxy-4-[7-methyl-4-oxo-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate.

Molecular Properties

Compound Name[2-methoxy-4-[7-methyl-4-oxo-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
PubChem CID90300340
Molecular FormulaC42H37NO13
Molecular Weight763.75 g/mol
Exact Mass763.23
IUPAC Name[2-methoxy-4-[7-methyl-4-oxo-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2cc3c(=O)oc(-c4ccc(OC(=O)c5ccc(OCCCOC(=O)C=C)cc5)c(OC)c4)nc3cc2C)cc1
InChIInChI=1S/C42H37NO13/c1-5-37(44)52-21-7-19-50-30-14-9-27(10-15-30)40(46)54-34-18-13-29(24-36(34)49-4)39-43-33-23-26(3)35(25-32(33)42(48)56-39)55-41(47)28-11-16-31(17-12-28)51-20-8-22-53-38(45)6-2/h5-6,9-18,23-25H,1-2,7-8,19-22H2,3-4H3
InChIKeyDDMHNBSBEMWXFW-UHFFFAOYSA-N
XLogP6.61
TPSA175.99 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.75
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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

[2-bromo-4-[7-methyl-4-oxo-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90300054
[2-[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]-4-oxo-3,1-benzoxazin-6-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 90299965
[2-[3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-7-methyl-4-oxo-3,1-benzoxazin-6-yl] 3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[7-methyl-2-[3-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-4-oxo-3,1-benzoxazin-6-yl] 3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[2-methyl-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 158460139
2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid
CID 67241258
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[4-[4-oxo-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 90299968
[7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 122665042
bis[2-methoxy-4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzene-1,4-dicarboxylate
CID 3098427
[2-(hydroxymethyl)-4-[5-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 167339410
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[2-methyl-4-[1-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethenoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 144875477

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[7-methyl-4-oxo-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The IUPAC name of [2-methoxy-4-[7-methyl-4-oxo-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate (CID 90300340) is [2-methoxy-4-[7-methyl-4-oxo-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate.
What is the SMILES notation for [2-methoxy-4-[7-methyl-4-oxo-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The canonical SMILES for [2-methoxy-4-[7-methyl-4-oxo-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate is C=CC(=O)OCCCOc1ccc(C(=O)Oc2cc3c(=O)oc(-c4ccc(OC(=O)c5ccc(OCCCOC(=O)C=C)cc5)c(OC)c4)nc3cc2C)cc1.
What is the InChIKey of [2-methoxy-4-[7-methyl-4-oxo-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The InChIKey is DDMHNBSBEMWXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37NO13/c1-5-37(44)52-21-7-19-50-30-14-9-27(10-15-30)40(46)54-34-18-13-29(24-36(34)49-4)39-43-33-23-26(3)35(25-32(33)42(48)56-39)55-41(47)28-11-16-31(17-12-28)51-20-8-22-53-38(45)6-2/h5-6,9-18,23-25H,1-2,7-8,19-22H2,3-4H3.
What are the key properties of [2-methoxy-4-[7-methyl-4-oxo-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
[2-methoxy-4-[7-methyl-4-oxo-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate has a molecular weight of 763.75 g/mol, XLogP of 6.61, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[7-methyl-4-oxo-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate is sourced from PubChem (CID 90300340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).