1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide

C27H27NO6 — CID 166187776

IUPAC1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2)CC(c2ccccc2)OC3=O)c(OC)c1OC
InChIInChI=1S/C27H27NO6/c1-31-22-12-10-18(24(32-2)25(22)33-3)13-14-28-26(29)19-9-11-21-20(15-19)16-23(34-27(21)30)17-7-5-4-6-8-17/h4-12,15,23H,13-14,16H2,1-3H3,(H,28,29)
InChIKeyCHNXKXMCUYYEDQ-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.14
Rot. Bonds8

About 1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide

1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide (PubChem CID 166187776) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide
PubChem CID166187776
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2)CC(c2ccccc2)OC3=O)c(OC)c1OC
InChIInChI=1S/C27H27NO6/c1-31-22-12-10-18(24(32-2)25(22)33-3)13-14-28-26(29)19-9-11-21-20(15-19)16-23(34-27(21)30)17-7-5-4-6-8-17/h4-12,15,23H,13-14,16H2,1-3H3,(H,28,29)
InChIKeyCHNXKXMCUYYEDQ-UHFFFAOYSA-N
XLogP4.14
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 40717999
N-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 102557258
N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18169127
(3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide
CID 8012766
(3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 34837968
(3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97004856
(3R)-N-(2-ethoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7463702
(3R)-N-(2-methoxyphenyl)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 42100272
ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
CID 7150460
(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274255
(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274281
N-(4-fluorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 4913378

Frequently Asked Questions

What is the IUPAC name of 1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of 1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide (CID 166187776) is 1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for 1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for 1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide is COc1ccc(CCNC(=O)c2ccc3c(c2)CC(c2ccccc2)OC3=O)c(OC)c1OC.
What is the InChIKey of 1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is CHNXKXMCUYYEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-31-22-12-10-18(24(32-2)25(22)33-3)13-14-28-26(29)19-9-11-21-20(15-19)16-23(34-27(21)30)17-7-5-4-6-8-17/h4-12,15,23H,13-14,16H2,1-3H3,(H,28,29).
What are the key properties of 1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide?
1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 461.51 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 166187776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).