[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate

C22H26FNO3 — CID 175252938

IUPAC[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
SMILESCCCCc1ccc(-c2cc3c(cc2F)C(OC(N)=O)C(C)(C)CO3)cc1
InChIInChI=1S/C22H26FNO3/c1-4-5-6-14-7-9-15(10-8-14)16-12-19-17(11-18(16)23)20(27-21(24)25)22(2,3)13-26-19/h7-12,20H,4-6,13H2,1-3H3,(H2,24,25)
InChIKeyVCEDIGKKYHFENZ-UHFFFAOYSA-N
MW371.45 g/mol
LogP5.39
Rot. Bonds5

About [7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate

[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate (PubChem CID 175252938) has the molecular formula C22H26FNO3 and a molecular weight of 371.45 g/mol. Its IUPAC name is [7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
PubChem CID175252938
Molecular FormulaC22H26FNO3
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Name[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
SMILESCCCCc1ccc(-c2cc3c(cc2F)C(OC(N)=O)C(C)(C)CO3)cc1
InChIInChI=1S/C22H26FNO3/c1-4-5-6-14-7-9-15(10-8-14)16-12-19-17(11-18(16)23)20(27-21(24)25)22(2,3)13-26-19/h7-12,20H,4-6,13H2,1-3H3,(H2,24,25)
InChIKeyVCEDIGKKYHFENZ-UHFFFAOYSA-N
XLogP5.39
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.45
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate with MolForge

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Related Compounds

[(2S)-2-[4-(trifluoromethyl)phenyl]-2H-chromen-4-yl] 2,2-dimethylpropanoate
CID 166440578
Xanthyl methylcarbamate
CID 21482819
Benzo[b]dihydropyran, 6-benzyloxy-5,7-difluoro-4,4-dimethyl-
CID 563928
4-Ethenyl-4-(3-fluoro-5-phenylmethoxyphenyl)-2-methyloxane
CID 20078112
1-Fluoro-4-[4-[4-(1-methoxyethyl)phenyl]-4-methylpentyl]-2-phenoxybenzene
CID 21269666
6,8-difluoro-3-[(E)-2-(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)ethenyl]-2H-chromene
CID 59288366
6,8-difluoro-3-[2-(6-fluoro-3-pentylchroman-7-yl)vinyl]-2H-chromene
CID 67215452
6,8-difluoro-3-[(E)-2-(6-fluoro-3-methyl-3,4-dihydro-2H-chromen-7-yl)ethenyl]-2H-chromene
CID 68317806
3-[2-(4-Fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene
CID 69333799
methyl (Z)-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]but-2-enoate
CID 90356898
methyl (E)-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]but-2-enoate
CID 90372585
2-(4-butylphenyl)-6-ethoxy-7,8-difluoro-3,4-dihydro-2H-chromene
CID 118121690

Frequently Asked Questions

What is the IUPAC name of [7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The IUPAC name of [7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate (CID 175252938) is [7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate.
What is the SMILES notation for [7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The canonical SMILES for [7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate is CCCCc1ccc(-c2cc3c(cc2F)C(OC(N)=O)C(C)(C)CO3)cc1.
What is the InChIKey of [7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The InChIKey is VCEDIGKKYHFENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO3/c1-4-5-6-14-7-9-15(10-8-14)16-12-19-17(11-18(16)23)20(27-21(24)25)22(2,3)13-26-19/h7-12,20H,4-6,13H2,1-3H3,(H2,24,25).
What are the key properties of [7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
[7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate has a molecular weight of 371.45 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-butylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate is sourced from PubChem (CID 175252938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).