N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-phenylmethoxychromene-2-carboxamide

C27H25NO6 — CID 56924700

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-phenylmethoxychromene-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(=O)c3c(OCc4ccccc4)cccc3o2)cc1OC
InChIInChI=1S/C27H25NO6/c1-31-21-12-11-18(15-24(21)32-2)13-14-28-27(30)25-16-20(29)26-22(9-6-10-23(26)34-25)33-17-19-7-4-3-5-8-19/h3-12,15-16H,13-14,17H2,1-2H3,(H,28,30)
InChIKeyNRWKOPKPCJMFGI-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.36
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-phenylmethoxychromene-2-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-phenylmethoxychromene-2-carboxamide (PubChem CID 56924700) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-phenylmethoxychromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-phenylmethoxychromene-2-carboxamide
PubChem CID56924700
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-phenylmethoxychromene-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(=O)c3c(OCc4ccccc4)cccc3o2)cc1OC
InChIInChI=1S/C27H25NO6/c1-31-21-12-11-18(15-24(21)32-2)13-14-28-27(30)25-16-20(29)26-22(9-6-10-23(26)34-25)33-17-19-7-4-3-5-8-19/h3-12,15-16H,13-14,17H2,1-2H3,(H,28,30)
InChIKeyNRWKOPKPCJMFGI-UHFFFAOYSA-N
XLogP4.36
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-phenylmethoxychromene-2-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-phenylmethoxychromene-2-carboxamide (CID 56924700) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-phenylmethoxychromene-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-phenylmethoxychromene-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-phenylmethoxychromene-2-carboxamide is COc1ccc(CCNC(=O)c2cc(=O)c3c(OCc4ccccc4)cccc3o2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-phenylmethoxychromene-2-carboxamide?
The InChIKey is NRWKOPKPCJMFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6/c1-31-21-12-11-18(15-24(21)32-2)13-14-28-27(30)25-16-20(29)26-22(9-6-10-23(26)34-25)33-17-19-7-4-3-5-8-19/h3-12,15-16H,13-14,17H2,1-2H3,(H,28,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-phenylmethoxychromene-2-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-phenylmethoxychromene-2-carboxamide has a molecular weight of 459.50 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-phenylmethoxychromene-2-carboxamide is sourced from PubChem (CID 56924700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).