5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid;3-propan-2-ylaniline

C27H32N2O4 — CID 168918435

IUPAC5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid;3-propan-2-ylaniline
SMILESCC(C)(C)c1ccc(Oc2ccc(C(N)=O)c(C(=O)O)c2)cc1.CC(C)c1cccc(N)c1
InChIInChI=1S/C18H19NO4.C9H13N/c1-18(2,3)11-4-6-12(7-5-11)23-13-8-9-14(16(19)20)15(10-13)17(21)22;1-7(2)8-4-3-5-9(10)6-8/h4-10H,1-3H3,(H2,19,20)(H,21,22);3-7H,10H2,1-2H3
InChIKeyBAWQDZLVDPRWSC-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.97
Rot. Bonds5

About 5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid;3-propan-2-ylaniline

5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid;3-propan-2-ylaniline (PubChem CID 168918435) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid;3-propan-2-ylaniline.

Molecular Properties

Compound Name5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid;3-propan-2-ylaniline
PubChem CID168918435
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid;3-propan-2-ylaniline
SMILESCC(C)(C)c1ccc(Oc2ccc(C(N)=O)c(C(=O)O)c2)cc1.CC(C)c1cccc(N)c1
InChIInChI=1S/C18H19NO4.C9H13N/c1-18(2,3)11-4-6-12(7-5-11)23-13-8-9-14(16(19)20)15(10-13)17(21)22;1-7(2)8-4-3-5-9(10)6-8/h4-10H,1-3H3,(H2,19,20)(H,21,22);3-7H,10H2,1-2H3
InChIKeyBAWQDZLVDPRWSC-UHFFFAOYSA-N
XLogP5.97
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid
CID 168918436
2-amino-5-(3-propan-2-ylphenoxy)benzoic acid
CID 60986562
4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid
CID 67722518
4-(4-tert-butylphenoxy)-2-chlorobenzoic acid
CID 63512968
1-[2-amino-5-(3-propan-2-ylphenoxy)phenyl]ethanone
CID 104613187
benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid
CID 67851830
2-tert-butyl-4-propan-2-ylbenzoic acid
CID 70422407
5-amino-2-(4-propan-2-ylphenoxy)benzoic acid
CID 60988094
4-[3,5-bis(4-aminophenoxy)phenoxy]-2-methoxycarbonylbenzoic acid
CID 101018692
2-amino-5-(4-carbamoylphenoxy)benzoic acid
CID 60986679
methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate
CID 135375152
4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide
CID 63519632

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid;3-propan-2-ylaniline?
The IUPAC name of 5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid;3-propan-2-ylaniline (CID 168918435) is 5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid;3-propan-2-ylaniline.
What is the SMILES notation for 5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid;3-propan-2-ylaniline?
The canonical SMILES for 5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid;3-propan-2-ylaniline is CC(C)(C)c1ccc(Oc2ccc(C(N)=O)c(C(=O)O)c2)cc1.CC(C)c1cccc(N)c1.
What is the InChIKey of 5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid;3-propan-2-ylaniline?
The InChIKey is BAWQDZLVDPRWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4.C9H13N/c1-18(2,3)11-4-6-12(7-5-11)23-13-8-9-14(16(19)20)15(10-13)17(21)22;1-7(2)8-4-3-5-9(10)6-8/h4-10H,1-3H3,(H2,19,20)(H,21,22);3-7H,10H2,1-2H3.
What are the key properties of 5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid;3-propan-2-ylaniline?
5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid;3-propan-2-ylaniline has a molecular weight of 448.56 g/mol, XLogP of 5.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid;3-propan-2-ylaniline is sourced from PubChem (CID 168918435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).