1-[4-[[4-[2-(2-methylprop-2-enoyloxy)propoxycarbonyloxyamino]phenyl]methyl]anilino]oxycarbonyloxypropan-2-yl 2-methylprop-2-enoate

C29H34N2O10 — CID 88527554

IUPAC1-[4-[[4-[2-(2-methylprop-2-enoyloxy)propoxycarbonyloxyamino]phenyl]methyl]anilino]oxycarbonyloxypropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)COC(=O)ONc1ccc(Cc2ccc(NOC(=O)OCC(C)OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C29H34N2O10/c1-18(2)26(32)38-20(5)16-36-28(34)40-30-24-11-7-22(8-12-24)15-23-9-13-25(14-10-23)31-41-29(35)37-17-21(6)39-27(33)19(3)4/h7-14,20-21,30-31H,1,3,15-17H2,2,4-6H3
InChIKeyKXJVVCFKNPRXHA-UHFFFAOYSA-N
MW570.60 g/mol
LogP5.25
Rot. Bonds14

About 1-[4-[[4-[2-(2-methylprop-2-enoyloxy)propoxycarbonyloxyamino]phenyl]methyl]anilino]oxycarbonyloxypropan-2-yl 2-methylprop-2-enoate

1-[4-[[4-[2-(2-methylprop-2-enoyloxy)propoxycarbonyloxyamino]phenyl]methyl]anilino]oxycarbonyloxypropan-2-yl 2-methylprop-2-enoate (PubChem CID 88527554) has the molecular formula C29H34N2O10 and a molecular weight of 570.60 g/mol. Its IUPAC name is 1-[4-[[4-[2-(2-methylprop-2-enoyloxy)propoxycarbonyloxyamino]phenyl]methyl]anilino]oxycarbonyloxypropan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[4-[[4-[2-(2-methylprop-2-enoyloxy)propoxycarbonyloxyamino]phenyl]methyl]anilino]oxycarbonyloxypropan-2-yl 2-methylprop-2-enoate
PubChem CID88527554
Molecular FormulaC29H34N2O10
Molecular Weight570.60 g/mol
Exact Mass570.22
IUPAC Name1-[4-[[4-[2-(2-methylprop-2-enoyloxy)propoxycarbonyloxyamino]phenyl]methyl]anilino]oxycarbonyloxypropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)COC(=O)ONc1ccc(Cc2ccc(NOC(=O)OCC(C)OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C29H34N2O10/c1-18(2)26(32)38-20(5)16-36-28(34)40-30-24-11-7-22(8-12-24)15-23-9-13-25(14-10-23)31-41-29(35)37-17-21(6)39-27(33)19(3)4/h7-14,20-21,30-31H,1,3,15-17H2,2,4-6H3
InChIKeyKXJVVCFKNPRXHA-UHFFFAOYSA-N
XLogP5.25
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 142512779
2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 137397383
1-[4-[[4-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22602054
2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2-methylprop-2-enoate
CID 18762108
bis(ethane-1,2-diol);ethene;2-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate
CID 173326702
1-[2-(benzenesulfonyl)acetyl]oxypropan-2-yl 2-methylprop-2-enoate
CID 156637950
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
1-[2-(2-methylprop-2-enoyloxy)propoxyperoxy]propan-2-yl 2-methylprop-2-enoate
CID 90187084
2-[(4-methylphenyl)methoxy]propyl 2-methylprop-2-enoate
CID 59933632
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
2-(2-methylprop-2-enoyloxy)propoxyazanium chloride
CID 19386098
1-[1-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 56999639

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-(2-methylprop-2-enoyloxy)propoxycarbonyloxyamino]phenyl]methyl]anilino]oxycarbonyloxypropan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-[4-[[4-[2-(2-methylprop-2-enoyloxy)propoxycarbonyloxyamino]phenyl]methyl]anilino]oxycarbonyloxypropan-2-yl 2-methylprop-2-enoate (CID 88527554) is 1-[4-[[4-[2-(2-methylprop-2-enoyloxy)propoxycarbonyloxyamino]phenyl]methyl]anilino]oxycarbonyloxypropan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[4-[[4-[2-(2-methylprop-2-enoyloxy)propoxycarbonyloxyamino]phenyl]methyl]anilino]oxycarbonyloxypropan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-[4-[[4-[2-(2-methylprop-2-enoyloxy)propoxycarbonyloxyamino]phenyl]methyl]anilino]oxycarbonyloxypropan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)COC(=O)ONc1ccc(Cc2ccc(NOC(=O)OCC(C)OC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of 1-[4-[[4-[2-(2-methylprop-2-enoyloxy)propoxycarbonyloxyamino]phenyl]methyl]anilino]oxycarbonyloxypropan-2-yl 2-methylprop-2-enoate?
The InChIKey is KXJVVCFKNPRXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O10/c1-18(2)26(32)38-20(5)16-36-28(34)40-30-24-11-7-22(8-12-24)15-23-9-13-25(14-10-23)31-41-29(35)37-17-21(6)39-27(33)19(3)4/h7-14,20-21,30-31H,1,3,15-17H2,2,4-6H3.
What are the key properties of 1-[4-[[4-[2-(2-methylprop-2-enoyloxy)propoxycarbonyloxyamino]phenyl]methyl]anilino]oxycarbonyloxypropan-2-yl 2-methylprop-2-enoate?
1-[4-[[4-[2-(2-methylprop-2-enoyloxy)propoxycarbonyloxyamino]phenyl]methyl]anilino]oxycarbonyloxypropan-2-yl 2-methylprop-2-enoate has a molecular weight of 570.60 g/mol, XLogP of 5.25, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2-(2-methylprop-2-enoyloxy)propoxycarbonyloxyamino]phenyl]methyl]anilino]oxycarbonyloxypropan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 88527554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).