benzoyl chloride;[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-phenylmethanone

C32H29ClN4O5 — CID 87963419

IUPACbenzoyl chloride;[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-phenylmethanone
SMILESCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(=O)c2ccccc2)c1O.O=C(Cl)c1ccccc1
InChIInChI=1S/C25H24N4O4.C7H5ClO/c1-17-22(14-13-21(23(17)30)24(31)18-7-3-2-4-8-18)33-16-6-5-15-32-20-11-9-19(10-12-20)25-26-28-29-27-25;8-7(9)6-4-2-1-3-5-6/h2-4,7-14,30H,5-6,15-16H2,1H3,(H,26,27,28,29);1-5H
InChIKeyHTYXUYYWKHMSNN-UHFFFAOYSA-N
MW585.06 g/mol
LogP6.42
Rot. Bonds11

About benzoyl chloride;[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-phenylmethanone

benzoyl chloride;[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-phenylmethanone (PubChem CID 87963419) has the molecular formula C32H29ClN4O5 and a molecular weight of 585.06 g/mol. Its IUPAC name is benzoyl chloride;[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Namebenzoyl chloride;[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-phenylmethanone
PubChem CID87963419
Molecular FormulaC32H29ClN4O5
Molecular Weight585.06 g/mol
Exact Mass584.18
IUPAC Namebenzoyl chloride;[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-phenylmethanone
SMILESCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(=O)c2ccccc2)c1O.O=C(Cl)c1ccccc1
InChIInChI=1S/C25H24N4O4.C7H5ClO/c1-17-22(14-13-21(23(17)30)24(31)18-7-3-2-4-8-18)33-16-6-5-15-32-20-11-9-19(10-12-20)25-26-28-29-27-25;8-7(9)6-4-2-1-3-5-6/h2-4,7-14,30H,5-6,15-16H2,1H3,(H,26,27,28,29);1-5H
InChIKeyHTYXUYYWKHMSNN-UHFFFAOYSA-N
XLogP6.42
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.06
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-4-[4-(2-methoxyphenoxy)butoxy]-3-methylphenyl]-(3-methoxyphenyl)methanone
CID 176768272
1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one
CID 11494153
(2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone
CID 21391594
2,2-dimethyl-1-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]propan-1-one
CID 11949701
4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile
CID 11348362
N-(4-octoxyphenyl)-4-(2H-tetrazol-5-yl)benzamide
CID 11372797
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 67554472
4-benzoyl-3-butoxybenzoic acid
CID 21440121
(2-hydroxy-3-octoxyphenyl)-phenylmethanone
CID 18769406
(3-decoxy-2-hydroxyphenyl)-phenylmethanone
CID 19898473
3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid
CID 90643896

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-phenylmethanone?
The IUPAC name of benzoyl chloride;[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-phenylmethanone (CID 87963419) is benzoyl chloride;[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-phenylmethanone.
What is the SMILES notation for benzoyl chloride;[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-phenylmethanone?
The canonical SMILES for benzoyl chloride;[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-phenylmethanone is Cc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(=O)c2ccccc2)c1O.O=C(Cl)c1ccccc1.
What is the InChIKey of benzoyl chloride;[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-phenylmethanone?
The InChIKey is HTYXUYYWKHMSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4.C7H5ClO/c1-17-22(14-13-21(23(17)30)24(31)18-7-3-2-4-8-18)33-16-6-5-15-32-20-11-9-19(10-12-20)25-26-28-29-27-25;8-7(9)6-4-2-1-3-5-6/h2-4,7-14,30H,5-6,15-16H2,1H3,(H,26,27,28,29);1-5H.
What are the key properties of benzoyl chloride;[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-phenylmethanone?
benzoyl chloride;[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-phenylmethanone has a molecular weight of 585.06 g/mol, XLogP of 6.42, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl chloride;[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 87963419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).