[[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl]amino]methyl 2-methylprop-2-enoate

C33H33N3O6 — CID 153429304

IUPAC[[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl]amino]methyl 2-methylprop-2-enoate
SMILESC=C(C)OCNc1ccc(CCc2ccc(NC(=O)c3cc4ccc(NCOC(=O)C(=C)C)cc4oc3=O)cc2)cc1
InChIInChI=1S/C33H33N3O6/c1-21(2)32(38)41-20-35-28-16-11-25-17-29(33(39)42-30(25)18-28)31(37)36-27-14-9-24(10-15-27)6-5-23-7-12-26(13-8-23)34-19-40-22(3)4/h7-18,34-35H,1,3,5-6,19-20H2,2,4H3,(H,36,37)
InChIKeyPFRZMRXSHYUBNY-UHFFFAOYSA-N
MW567.64 g/mol
LogP6.24
Rot. Bonds13

About [[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl]amino]methyl 2-methylprop-2-enoate

[[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl]amino]methyl 2-methylprop-2-enoate (PubChem CID 153429304) has the molecular formula C33H33N3O6 and a molecular weight of 567.64 g/mol. Its IUPAC name is [[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl]amino]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl]amino]methyl 2-methylprop-2-enoate
PubChem CID153429304
Molecular FormulaC33H33N3O6
Molecular Weight567.64 g/mol
Exact Mass567.24
IUPAC Name[[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl]amino]methyl 2-methylprop-2-enoate
SMILESC=C(C)OCNc1ccc(CCc2ccc(NC(=O)c3cc4ccc(NCOC(=O)C(=C)C)cc4oc3=O)cc2)cc1
InChIInChI=1S/C33H33N3O6/c1-21(2)32(38)41-20-35-28-16-11-25-17-29(33(39)42-30(25)18-28)31(37)36-27-14-9-24(10-15-27)6-5-23-7-12-26(13-8-23)34-19-40-22(3)4/h7-18,34-35H,1,3,5-6,19-20H2,2,4H3,(H,36,37)
InChIKeyPFRZMRXSHYUBNY-UHFFFAOYSA-N
XLogP6.24
TPSA118.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl]amino]methyl 2-methylprop-2-enoate with MolForge

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Related Compounds

[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl] 2-methylprop-2-enoate
CID 153429300
[[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate
CID 153429303
N-[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]-2-oxo-7-[(prop-2-enoylamino)methoxy]chromene-3-carboxamide
CID 153429290
N-(4-butylphenyl)-7-ethoxy-2-oxochromene-3-carboxamide
CID 5262639
N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263305
7-ethoxy-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide
CID 5262694
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
CID 171913252
N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide
CID 23658676
7-hydroxy-N-(4-hydroxyphenyl)-2-oxochromene-3-carboxamide
CID 23730518
7-[(4-ethenylphenyl)methoxy]-N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide
CID 101461531
N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide
CID 23661443
7-(fluoromethylamino)-N-methyl-2-oxochromene-3-carboxamide
CID 163723697

Frequently Asked Questions

What is the IUPAC name of [[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl]amino]methyl 2-methylprop-2-enoate?
The IUPAC name of [[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl]amino]methyl 2-methylprop-2-enoate (CID 153429304) is [[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl]amino]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl]amino]methyl 2-methylprop-2-enoate?
The canonical SMILES for [[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl]amino]methyl 2-methylprop-2-enoate is C=C(C)OCNc1ccc(CCc2ccc(NC(=O)c3cc4ccc(NCOC(=O)C(=C)C)cc4oc3=O)cc2)cc1.
What is the InChIKey of [[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl]amino]methyl 2-methylprop-2-enoate?
The InChIKey is PFRZMRXSHYUBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O6/c1-21(2)32(38)41-20-35-28-16-11-25-17-29(33(39)42-30(25)18-28)31(37)36-27-14-9-24(10-15-27)6-5-23-7-12-26(13-8-23)34-19-40-22(3)4/h7-18,34-35H,1,3,5-6,19-20H2,2,4H3,(H,36,37).
What are the key properties of [[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl]amino]methyl 2-methylprop-2-enoate?
[[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl]amino]methyl 2-methylprop-2-enoate has a molecular weight of 567.64 g/mol, XLogP of 6.24, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl]amino]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 153429304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).