(1-phenyltetrazol-5-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C18H15ClN4O3 — CID 27344350

IUPAC(1-phenyltetrazol-5-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(OCc1nnnn1-c1ccccc1)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C18H15ClN4O3/c19-14-6-7-16-12(9-14)8-13(10-25-16)18(24)26-11-17-20-21-22-23(17)15-4-2-1-3-5-15/h1-7,9,13H,8,10-11H2/t13-/m0/s1
InChIKeyNJLQEPUORYAPHT-ZDUSSCGKSA-N
MW370.80 g/mol
LogP2.61
Rot. Bonds4

About (1-phenyltetrazol-5-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

(1-phenyltetrazol-5-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 27344350) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID27344350
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Name(1-phenyltetrazol-5-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(OCc1nnnn1-c1ccccc1)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C18H15ClN4O3/c19-14-6-7-16-12(9-14)8-13(10-25-16)18(24)26-11-17-20-21-22-23(17)15-4-2-1-3-5-15/h1-7,9,13H,8,10-11H2/t13-/m0/s1
InChIKeyNJLQEPUORYAPHT-ZDUSSCGKSA-N
XLogP2.61
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647537
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647535
(1-phenyltetrazol-5-yl)methyl cyclopentanecarboxylate
CID 60602109
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
(3R)-6-methoxy-N-[(1-phenyltetrazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 99978340
6-methoxy-N-[(1-phenyltetrazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 86285836
(2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647223
(2-benzamido-2-oxoethyl) 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420732
2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8640365
[4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 30493060
[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 102563561
[2-(N-ethylanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641682

Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 27344350) is (1-phenyltetrazol-5-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is O=C(OCc1nnnn1-c1ccccc1)[C@@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is NJLQEPUORYAPHT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c19-14-6-7-16-12(9-14)8-13(10-25-16)18(24)26-11-17-20-21-22-23(17)15-4-2-1-3-5-15/h1-7,9,13H,8,10-11H2/t13-/m0/s1.
What are the key properties of (1-phenyltetrazol-5-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
(1-phenyltetrazol-5-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 370.80 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 27344350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).