[1-[4-(8-formyl-4-oxo-2-phenylchromen-3-yl)phenyl]cyclobutyl]carbamic acid

C27H21NO5 — CID 154332496

IUPAC[1-[4-(8-formyl-4-oxo-2-phenylchromen-3-yl)phenyl]cyclobutyl]carbamic acid
SMILESO=Cc1cccc2c(=O)c(-c3ccc(C4(NC(=O)O)CCC4)cc3)c(-c3ccccc3)oc12
InChIInChI=1S/C27H21NO5/c29-16-19-8-4-9-21-23(30)22(25(33-24(19)21)18-6-2-1-3-7-18)17-10-12-20(13-11-17)27(14-5-15-27)28-26(31)32/h1-4,6-13,16,28H,5,14-15H2,(H,31,32)
InChIKeyWSTIGQMFIILQQZ-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.59
Rot. Bonds5

About [1-[4-(8-formyl-4-oxo-2-phenylchromen-3-yl)phenyl]cyclobutyl]carbamic acid

[1-[4-(8-formyl-4-oxo-2-phenylchromen-3-yl)phenyl]cyclobutyl]carbamic acid (PubChem CID 154332496) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is [1-[4-(8-formyl-4-oxo-2-phenylchromen-3-yl)phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(8-formyl-4-oxo-2-phenylchromen-3-yl)phenyl]cyclobutyl]carbamic acid
PubChem CID154332496
Molecular FormulaC27H21NO5
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Name[1-[4-(8-formyl-4-oxo-2-phenylchromen-3-yl)phenyl]cyclobutyl]carbamic acid
SMILESO=Cc1cccc2c(=O)c(-c3ccc(C4(NC(=O)O)CCC4)cc3)c(-c3ccccc3)oc12
InChIInChI=1S/C27H21NO5/c29-16-19-8-4-9-21-23(30)22(25(33-24(19)21)18-6-2-1-3-7-18)17-10-12-20(13-11-17)27(14-5-15-27)28-26(31)32/h1-4,6-13,16,28H,5,14-15H2,(H,31,32)
InChIKeyWSTIGQMFIILQQZ-UHFFFAOYSA-N
XLogP5.59
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[4-(8-methoxy-4-oxo-2-phenylpyrano[2,3-c]pyridin-3-yl)phenyl]cyclobutyl]carbamate
CID 67067750
tert-butyl N-[1-[4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-4-oxo-2-phenylpyrano[2,3-c]pyridin-8-yl]phenyl]cyclobutyl]carbamate
CID 86671058
[1-[4-[5-methyl-7-(methylcarbamoyl)-4-oxo-3-phenylfuro[3,2-c]pyridin-2-yl]phenyl]cyclobutyl]carbamic acid
CID 67206822
[1-[4-(2-amino-4-methoxy-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid
CID 67206495
tert-butyl N-[1-[4-[6-oxo-8-phenyl-1-(2-trimethylsilylethoxymethyl)pyrano[2,3-e]benzimidazol-7-yl]phenyl]cyclobutyl]carbamate
CID 67067791
3-[4-(1-aminocyclobutyl)phenyl]-8-methyl-2-phenylpyrano[2,3-c]pyridin-4-one
CID 67067831
[1-[4-[2-(2-hydroxyethoxy)-4-methoxy-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamic acid
CID 67207326
4-[3-[4-(1-aminocyclobutyl)phenyl]-4-oxo-2-phenylchromen-8-yl]piperazin-2-one
CID 51030232
[1-[4-(3-ethyl-2-methylsulfinyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid
CID 70661978
3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-(1H-pyrazol-4-yl)chromen-4-one;hydrochloride
CID 67067845
CID 87256779
CID 87256779
7-[4-(1-aminocyclobutyl)phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one
CID 51030518

Frequently Asked Questions

What is the IUPAC name of [1-[4-(8-formyl-4-oxo-2-phenylchromen-3-yl)phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-(8-formyl-4-oxo-2-phenylchromen-3-yl)phenyl]cyclobutyl]carbamic acid (CID 154332496) is [1-[4-(8-formyl-4-oxo-2-phenylchromen-3-yl)phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-(8-formyl-4-oxo-2-phenylchromen-3-yl)phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-(8-formyl-4-oxo-2-phenylchromen-3-yl)phenyl]cyclobutyl]carbamic acid is O=Cc1cccc2c(=O)c(-c3ccc(C4(NC(=O)O)CCC4)cc3)c(-c3ccccc3)oc12.
What is the InChIKey of [1-[4-(8-formyl-4-oxo-2-phenylchromen-3-yl)phenyl]cyclobutyl]carbamic acid?
The InChIKey is WSTIGQMFIILQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO5/c29-16-19-8-4-9-21-23(30)22(25(33-24(19)21)18-6-2-1-3-7-18)17-10-12-20(13-11-17)27(14-5-15-27)28-26(31)32/h1-4,6-13,16,28H,5,14-15H2,(H,31,32).
What are the key properties of [1-[4-(8-formyl-4-oxo-2-phenylchromen-3-yl)phenyl]cyclobutyl]carbamic acid?
[1-[4-(8-formyl-4-oxo-2-phenylchromen-3-yl)phenyl]cyclobutyl]carbamic acid has a molecular weight of 439.47 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(8-formyl-4-oxo-2-phenylchromen-3-yl)phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 154332496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).