2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate

C29H33NO7 — CID 165046610

IUPAC2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=C)OCCOC(=O)Nc1ccc(Cc2ccc(CC(=O)OCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C29H33NO7/c1-20(2)22(5)34-14-17-37-29(33)30-26-12-10-24(11-13-26)18-23-6-8-25(9-7-23)19-27(31)35-15-16-36-28(32)21(3)4/h6-13H,1,3,5,14-19H2,2,4H3,(H,30,33)
InChIKeyAUCXFFORBNSAAS-UHFFFAOYSA-N
MW507.58 g/mol
LogP5.14
Rot. Bonds14

About 2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate

2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate (PubChem CID 165046610) has the molecular formula C29H33NO7 and a molecular weight of 507.58 g/mol. Its IUPAC name is 2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate
PubChem CID165046610
Molecular FormulaC29H33NO7
Molecular Weight507.58 g/mol
Exact Mass507.23
IUPAC Name2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=C)OCCOC(=O)Nc1ccc(Cc2ccc(CC(=O)OCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C29H33NO7/c1-20(2)22(5)34-14-17-37-29(33)30-26-12-10-24(11-13-26)18-23-6-8-25(9-7-23)19-27(31)35-15-16-36-28(32)21(3)4/h6-13H,1,3,5,14-19H2,2,4H3,(H,30,33)
InChIKeyAUCXFFORBNSAAS-UHFFFAOYSA-N
XLogP5.14
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethylphenyl)carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 155719005
2-[2-(4-methoxyphenyl)acetyl]oxyethyl 2-methylprop-2-enoate
CID 118031006
2-[tert-butyl-[2-[4-[[4-[2-[[4-[[4-[[4-[6-[6-[6-[6-[[4-[[4-[[tert-butyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]amino]phenyl]methyl]phenyl]carbamoyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxy]hexoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxycarbonyloxymethyl]cyclohexyl]methoxy]-2-oxoethyl]phenyl]methyl]phenyl]acetyl]amino]ethyl 2-methylprop-2-enoate
CID 159511359
2-hydroxyethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
CID 170966813
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 2-methylprop-2-enoate
CID 58535870
ethane;2-[[4-(2,4,5-trimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 156746845
2-(2-naphthalen-2-ylacetyl)oxyethyl 2-methylprop-2-enoate
CID 101047899
2-[(3-methylphenyl)carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 164980144
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
2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 142512779
methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate
CID 167022304
3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate
CID 176863887

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate (CID 165046610) is 2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=C)OCCOC(=O)Nc1ccc(Cc2ccc(CC(=O)OCCOC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of 2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is AUCXFFORBNSAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO7/c1-20(2)22(5)34-14-17-37-29(33)30-26-12-10-24(11-13-26)18-23-6-8-25(9-7-23)19-27(31)35-15-16-36-28(32)21(3)4/h6-13H,1,3,5,14-19H2,2,4H3,(H,30,33).
What are the key properties of 2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate?
2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 507.58 g/mol, XLogP of 5.14, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 165046610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).