[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methyl-3-(2-methylprop-2-enoylamino)prop-2-enoate

C27H29NO5 — CID 70538279

IUPAC[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methyl-3-(2-methylprop-2-enoylamino)prop-2-enoate
SMILESC=C(C)C(=O)NC=C(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C27H29NO5/c1-17(2)24(29)28-16-19(5)26(31)33-23-14-10-21(11-15-23)27(6,7)20-8-12-22(13-9-20)32-25(30)18(3)4/h8-16H,1,3H2,2,4-7H3,(H,28,29)
InChIKeyZVTUXSUDUAPVKM-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.00
Rot. Bonds8

About [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methyl-3-(2-methylprop-2-enoylamino)prop-2-enoate

[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methyl-3-(2-methylprop-2-enoylamino)prop-2-enoate (PubChem CID 70538279) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methyl-3-(2-methylprop-2-enoylamino)prop-2-enoate.

Molecular Properties

Compound Name[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methyl-3-(2-methylprop-2-enoylamino)prop-2-enoate
PubChem CID70538279
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methyl-3-(2-methylprop-2-enoylamino)prop-2-enoate
SMILESC=C(C)C(=O)NC=C(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C27H29NO5/c1-17(2)24(29)28-16-19(5)26(31)33-23-14-10-21(11-15-23)27(6,7)20-8-12-22(13-9-20)32-25(30)18(3)4/h8-16H,1,3H2,2,4-7H3,(H,28,29)
InChIKeyZVTUXSUDUAPVKM-UHFFFAOYSA-N
XLogP5.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methyl-3-(2-methylprop-2-enoylamino)prop-2-enoate?
The IUPAC name of [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methyl-3-(2-methylprop-2-enoylamino)prop-2-enoate (CID 70538279) is [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methyl-3-(2-methylprop-2-enoylamino)prop-2-enoate.
What is the SMILES notation for [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methyl-3-(2-methylprop-2-enoylamino)prop-2-enoate?
The canonical SMILES for [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methyl-3-(2-methylprop-2-enoylamino)prop-2-enoate is C=C(C)C(=O)NC=C(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methyl-3-(2-methylprop-2-enoylamino)prop-2-enoate?
The InChIKey is ZVTUXSUDUAPVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-17(2)24(29)28-16-19(5)26(31)33-23-14-10-21(11-15-23)27(6,7)20-8-12-22(13-9-20)32-25(30)18(3)4/h8-16H,1,3H2,2,4-7H3,(H,28,29).
What are the key properties of [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methyl-3-(2-methylprop-2-enoylamino)prop-2-enoate?
[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methyl-3-(2-methylprop-2-enoylamino)prop-2-enoate has a molecular weight of 447.53 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methyl-3-(2-methylprop-2-enoylamino)prop-2-enoate is sourced from PubChem (CID 70538279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).