2-[[3-acetamido-4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4,5,6-tetrahydrochromene-2-carboxylate

C40H53N3O7 — CID 167335094

IUPAC2-[[3-acetamido-4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4,5,6-tetrahydrochromene-2-carboxylate
SMILESCCN(CC)c1ccc(C2=C(O)C(C3C=CC(N(CC)CCOC(=O)C4(C)CCC5=C(O4)C(C)=C(C)C(O)C5C)C=C3NC(C)=O)C2=O)cc1
InChIInChI=1S/C40H53N3O7/c1-9-42(10-2)28-14-12-27(13-15-28)33-36(46)34(37(33)47)31-17-16-29(22-32(31)41-26(7)44)43(11-3)20-21-49-39(48)40(8)19-18-30-25(6)35(45)23(4)24(5)38(30)50-40/h12-17,22,25,29,31,34-35,45-46H,9-11,18-21H2,1-8H3,(H,41,44)
InChIKeyPLUHRFVZUQTHIA-UHFFFAOYSA-N
MW687.88 g/mol
LogP5.61
Rot. Bonds12

About 2-[[3-acetamido-4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4,5,6-tetrahydrochromene-2-carboxylate

2-[[3-acetamido-4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4,5,6-tetrahydrochromene-2-carboxylate (PubChem CID 167335094) has the molecular formula C40H53N3O7 and a molecular weight of 687.88 g/mol. Its IUPAC name is 2-[[3-acetamido-4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4,5,6-tetrahydrochromene-2-carboxylate.

Molecular Properties

Compound Name2-[[3-acetamido-4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4,5,6-tetrahydrochromene-2-carboxylate
PubChem CID167335094
Molecular FormulaC40H53N3O7
Molecular Weight687.88 g/mol
Exact Mass687.39
IUPAC Name2-[[3-acetamido-4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4,5,6-tetrahydrochromene-2-carboxylate
SMILESCCN(CC)c1ccc(C2=C(O)C(C3C=CC(N(CC)CCOC(=O)C4(C)CCC5=C(O4)C(C)=C(C)C(O)C5C)C=C3NC(C)=O)C2=O)cc1
InChIInChI=1S/C40H53N3O7/c1-9-42(10-2)28-14-12-27(13-15-28)33-36(46)34(37(33)47)31-17-16-29(22-32(31)41-26(7)44)43(11-3)20-21-49-39(48)40(8)19-18-30-25(6)35(45)23(4)24(5)38(30)50-40/h12-17,22,25,29,31,34-35,45-46H,9-11,18-21H2,1-8H3,(H,41,44)
InChIKeyPLUHRFVZUQTHIA-UHFFFAOYSA-N
XLogP5.61
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.88
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[3-[2-[[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethoxy]-2,3-dihydroinden-1-ylidene]-2-isocyanoacetonitrile
CID 167335092
2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate
CID 63180338
N-[4-(diethylamino)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107029422
N-[4-(diethylamino)phenyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80598069
4-amino-N-[4-(diethylamino)phenyl]-3-methyloxolane-3-carboxamide
CID 66249241
2-[4-[3-[4-[bis[2-(propylcarbamoyloxy)ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-(propylcarbamoyloxy)ethyl]anilino]ethyl N-propylcarbamate
CID 102350317
N-(4-acetamidophenyl)-N'-[4-(diethylamino)phenyl]propanediamide
CID 108956266
2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-ethylazanium
CID 164729539
1-[4-(diethylamino)phenyl]-3-(trifluoromethyl)urea
CID 108866020
4-(4-chlorophenyl)-N-[4-(diethylamino)phenyl]oxane-4-carboxamide
CID 60582492
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexyl]-ethyl-methylazanium
CID 170528938
2-methoxyethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855893

Frequently Asked Questions

What is the IUPAC name of 2-[[3-acetamido-4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4,5,6-tetrahydrochromene-2-carboxylate?
The IUPAC name of 2-[[3-acetamido-4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4,5,6-tetrahydrochromene-2-carboxylate (CID 167335094) is 2-[[3-acetamido-4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4,5,6-tetrahydrochromene-2-carboxylate.
What is the SMILES notation for 2-[[3-acetamido-4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4,5,6-tetrahydrochromene-2-carboxylate?
The canonical SMILES for 2-[[3-acetamido-4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4,5,6-tetrahydrochromene-2-carboxylate is CCN(CC)c1ccc(C2=C(O)C(C3C=CC(N(CC)CCOC(=O)C4(C)CCC5=C(O4)C(C)=C(C)C(O)C5C)C=C3NC(C)=O)C2=O)cc1.
What is the InChIKey of 2-[[3-acetamido-4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4,5,6-tetrahydrochromene-2-carboxylate?
The InChIKey is PLUHRFVZUQTHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N3O7/c1-9-42(10-2)28-14-12-27(13-15-28)33-36(46)34(37(33)47)31-17-16-29(22-32(31)41-26(7)44)43(11-3)20-21-49-39(48)40(8)19-18-30-25(6)35(45)23(4)24(5)38(30)50-40/h12-17,22,25,29,31,34-35,45-46H,9-11,18-21H2,1-8H3,(H,41,44).
What are the key properties of 2-[[3-acetamido-4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4,5,6-tetrahydrochromene-2-carboxylate?
2-[[3-acetamido-4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4,5,6-tetrahydrochromene-2-carboxylate has a molecular weight of 687.88 g/mol, XLogP of 5.61, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-acetamido-4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4,5,6-tetrahydrochromene-2-carboxylate is sourced from PubChem (CID 167335094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).